![C38H49NO7 1- Pyrrolidinedodecansyra, 2- [[Bis (4-metoxyfenyl) fenylm etoxi] metyl] -4-hydroxi-λ-oxo-, (2S, 4R)-(ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Pyrrolidinedodekansyra, 2- [[Bis (4-metoxyfenyl) fenylm etoxi] metyl] -4-hydroxi-x-oxo-, (2s, 4r)-(ACI) presenterad bild bild](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Pyrrolidinedodecansyra, 2- [[Bis (4-metoxyfenyl) fenylm etoxi] metyl] -4-hydroxi-λ-oxo-, (2S, 4R)-(ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 631.80 | - |
| Kokpunkt (förutsagt) | 779,4 ± 60,0 ° C | Press: 760 Torr |
| Densitet (förutspådd) | 1.154 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 4,78 ± 0,10 | Mest sura temp: 25 ° C |
Kanoniska leenden o = c (o) cccccccccccccc (= o) n1cc (o) cc1coc (c = 2c = cc = cc2) (c3 = cc = c (oc) c = c3) c4 = cc = c (oc) c = c4
Isomera leenden c (oc [c@h] 1n (c (ccccccccccccccccccccccccccccccccccccccccccccccccccccccccc (c@h] (o) c1) (c2 = cc = c (oc) c = c2) (c3 = cc = c (oc) c = c3) c4 = cc = cc = c4
Tum
Tum = 1S/C38H49NO7/C1-44-34-22-18-30 (19-23-34) 38 (29-14-10-9-11-15-29,31-20-24-35 (45-2) 25-21-31) 46-28-32-26-33 (40) 27-39 (32) 36 (41) 16-12-7-5-3-4-6-8-13-17-37 (42) 43/H9-11,14-15,18-25,32-33,40h, 3-8,12-13,16-17,26-28h2h3, (h, h, 42,43)/t32-, 33+/m
Inchi -nyckel
Ceyltmdxadtbel-jhousysjsa-n
1 annat namn för detta ämne
(2s, 4r) -2-[[Bis (4-metoxifenyl) fenylmetoxi] metyl] -4-hydroxi-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 2,46 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,46 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,42 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2.11 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 92400 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 14000 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1510 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 192 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 58.6 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 45.3 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 2,52 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 2,51 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 2,47 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 2,16 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 94500 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 14300 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 1550 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 196 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 59.9 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 46.3 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 7.40 | pH 1; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logd | 7.40 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 7.39 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 6.97 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 6.15 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 5.19 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.29 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 3.77 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.66 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 7.397 ± 0,598 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 1,3 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,5 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,5 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,3 x 10-3 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,021 g/L | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,17 g/L | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,55 g/L | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,69 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-3 g/l | Obuffrat vatten pH 5,73; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 2,1 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,1 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,1 x 10-7 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,1 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,4 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 5,5 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,6 x 10-6 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,4 x 10-5 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,7 x 10-4 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 8,7 x 10-4 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 1,1 x 10-3 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,1 x 10-6 mol/l | Obuffrat vatten pH 5,73; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 631.80 | ||
| pka | 4,78 ± 0,10 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -2.31 ± 0,60 | Mest grundläggande temp: 25 ° C | (1) ACD |
| Ångtryck | 1,42 x 10-25 Torr | Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1.154 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 547,3 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 20 | (1) ACD | |
| H acceptorer | 8 | (1) ACD | |
| H givare | 2 | (1) ACD | |
| H givare/acceptor summa | 10 | (1) ACD | |
| inloggning | 7.397 ± 0,598 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 631.80 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 106 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 779,4 ± 60,0 ° C | Press: 760 Torr | (1) ACD |
| Entalpi av förångning | 118,97 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flashpoint | 425,2 ± 32,9 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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