- 7 of 7 defined stereocentres
(5alpha,13alpha,14beta,17alpha)-3-Oxoandrostan-17-yl formate
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@H]4OC=O)C
InChI=1S/C20H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16-5-6-18(23-12-21)20(16,2)10-8-17(15)19/h12-13,15-18H,3-11H2,1-2H3/t13-,15-,16+,17-,18+,19-,20+/m0/s1
ZQSXNBHXKJQHBH-PRGVCLAKSA-N
CSID:10042834, http://www.chemspider.com/Chemical-Structure.10042834.html (accessed 01:00, Mar 29, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.27 (Adapted Stein & Brown method) Melting Pt (deg C): 140.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-006 (Modified Grain method) Subcooled liquid VP: 1.89E-005 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): 9.358 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-007 atm-m3/mole Group Method: 5.60E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.731E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -4.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4091 Biowin2 (Non-Linear Model) : 0.2086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.2881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6020 Biowin6 (MITI Non-Linear Model): 0.2554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0944 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 8.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 3.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.00279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9818 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8107 Log Koc: 3.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.171E+001 L/mol-sec Kb Half-Life at pH 8: 16.436 hours Kb Half-Life at pH 7: 6.848 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.013 (BCF = 103.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 5.6E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.866E+005 hours (7774 days) Half-Life from Model Lake : 2.036E+006 hours (8.481E+004 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0243 6.76 1000 Water 9.86 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.893 1.3e+004 0 Persistence Time: 2.57e+003 hr
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