Try beta.chemspider
- 5 of 8 defined stereocentres
(3beta,5alpha,8xi,9xi,14xi)-3-Hydroxypregnane-11,20-dione
O=C2C3C(C1CC[C@H](C(=O)C)[C@@]1(C)C2)CC[C@H]4C[C@@H](O)CC[C@]34C
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15?,16+,17?,19?,20-,21+/m0/s1
DUHUCHOQIDJXAT-CDTYLQBESA-N
CSID:8624876, http://www.chemspider.com/Chemical-Structure.8624876.html (accessed 15:51, Jun 14, 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) = 2.63 Log Kow (Exper. database match) = 3.28 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.64 (Adapted Stein & Brown method) Melting Pt (deg C): 172.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-008 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): 40.38 log Kow used: 3.28 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-012 atm-m3/mole Group Method: 2.62E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.451E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (exp database) Log Kaw used: -9.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3938 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1552 (months ) Biowin4 (Primary Survey Model) : 3.1462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4886 Biowin6 (MITI Non-Linear Model): 0.0809 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4455 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 13.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 2.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5250 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 399.4 Log Koc: 2.601 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 = 1.826 (BCF = 66.93) log Kow used: 3.28 (expkow database) Volatilization from Water: Henry LC: 2.62E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.075E+010 hours (1.698E+009 days) Half-Life from Model Lake : 4.445E+011 hours (1.852E+010 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 5.26e-006 5.9 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
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