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- Double-bond stereo
(12E)-12-(Hydroxyimino)pregnane-3,20-diyl diacetate
CC(C1CCC2C1(/C(=N/O)/CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C
InChI=1S/C25H39NO5/c1-14(30-15(2)27)20-8-9-21-19-7-6-17-12-18(31-16(3)28)10-11-24(17,4)22(19)13-23(26-29)25(20,21)5/h14,17-22,29H,6-13H2,1-5H3/b26-23+
PWYZUSCUVUESPE-WNAAXNPUSA-N
CSID:4529433, http://www.chemspider.com/Chemical-Structure.4529433.html (accessed 12:21, May 2, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.29 (Adapted Stein & Brown method) Melting Pt (deg C): 180.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-011 (Modified Grain method) Subcooled liquid VP: 1.05E-009 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): 0.4575 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061801 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5216 Biowin2 (Non-Linear Model) : 0.8270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0972 (months ) Biowin4 (Primary Survey Model) : 3.3732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4288 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7758 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 12.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 0.372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8383 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.915E+005 Log Koc: 5.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.210E-001 L/mol-sec Kb Half-Life at pH 8: 66.319 days Kb Half-Life at pH 7: 1.816 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.560 (BCF = 363.4) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 2.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.449E+006 hours (1.854E+005 days) Half-Life from Model Lake : 4.854E+007 hours (2.022E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.113 7.37 1000 Water 11 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 5.76 1.3e+004 0 Persistence Time: 2.06e+003 hr
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