- 6 of 6 defined stereocentres
(3beta)-17-Oxoandrost-5-en-3-yl bis(2-chloroethyl)carbamate
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)N(CCCl)CCCl)C
InChI=1S/C24H35Cl2NO3/c1-23-9-7-17(30-22(29)27(13-11-25)14-12-26)15-16(23)3-4-18-19-5-6-21(28)24(19,2)10-8-20(18)23/h3,17-20H,4-15H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1
BSRCNLJKQGEGIF-IGJOJHROSA-N
CSID:144710, http://www.chemspider.com/Chemical-Structure.144710.html (accessed 23:21, Apr 19, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.94 (Adapted Stein & Brown method) Melting Pt (deg C): 216.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 0.029 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.272E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -8.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0260 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3507 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0219 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1846 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 13.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.5846 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.269E+005 Log Koc: 5.722 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.939E-017 L/mol-sec Kb Half-Life at pH 8: 3.165E+014 years Kb Half-Life at pH 7: 3.165E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.511 (BCF = 3241) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 1.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.214E+007 hours (5.06E+005 days) Half-Life from Model Lake : 1.325E+008 hours (5.52E+006 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.00428 1.25 1000 Water 2.47 4.32e+003 1000 Soil 65.5 8.64e+003 1000 Sediment 32.1 3.89e+004 0 Persistence Time: 8.52e+003 hr
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