Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,5alpha)-3-[(Benzyloxy)methyl]-3-hydroxypregnan-20-one
O=C(C)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@@H]4[C@]3(C)CC[C@@](O)(C4)COCc5ccccc5)C
InChI=1S/C29H42O3/c1-20(30)24-11-12-25-23-10-9-22-17-29(31,19-32-18-21-7-5-4-6-8-21)16-15-27(22,2)26(23)13-14-28(24,25)3/h4-8,22-26,31H,9-19H2,1-3H3/t22-,23-,24+,25-,26-,27-,28+,29+/m0/s1
ZISMBHYUGZATOB-FAFXBXCMSA-N
CSID:8846035, http://www.chemspider.com/Chemical-Structure.8846035.html (accessed 17:09, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.78 (Adapted Stein & Brown method) Melting Pt (deg C): 214.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1474 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-011 atm-m3/mole Group Method: 5.73E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -9.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2255 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5843 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7275 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0050 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1776 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 14.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 99.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8867 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.029E+004 Log Koc: 4.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.435 (BCF = 2724) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 5.73E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.14E+011 hours (8.917E+009 days) Half-Life from Model Lake : 2.335E+012 hours (9.727E+010 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.41e-005 3.84 1000 Water 2.22 4.32e+003 1000 Soil 74.1 8.64e+003 1000 Sediment 23.7 3.89e+004 0 Persistence Time: 1.06e+004 hr
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