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- 8 of 8 defined stereocentres
(5alpha,17beta)-3-Oxoandrostan-17-yl N-[(2-chloroethyl)(nitroso)carbamoyl]-D-alaninate
ClCCN(N=O)C(=O)N[C@@H](C(=O)O[C@@H]4[C@]3(CC[C@H]1[C@@H](CC[C@H]2CC(=O)CC[C@]12C)[C@@H]3CC4)C)C
InChI=1S/C25H38ClN3O5/c1-15(27-23(32)29(28-33)13-12-26)22(31)34-21-7-6-19-18-5-4-16-14-17(30)8-10-24(16,2)20(18)9-11-25(19,21)3/h15-16,18-21H,4-14H2,1-3H3,(H,27,32)/t15-,16+,18+,19+,20+,21+,24+,25+/m1/s1
GDTZJGVPYNOPMX-UFDRMSASSA-N
CSID:8566540, http://www.chemspider.com/Chemical-Structure.8566540.html (accessed 07:06, May 8, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.35 (Adapted Stein & Brown method) Melting Pt (deg C): 248.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.05458 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5796 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 : 1.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -12.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2131 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6233 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1233 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3025 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): 3.81E-008 Pa (2.86E-010 mm Hg) Log Koa (Koawin est ): 17.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.7 Octanol/air (Koa) model: 2.8E+004 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 = 43.4299 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.955 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 : 2.985E+005 Log Koc: 5.475 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.454E-002 L/mol-sec Kb Half-Life at pH 8: 232.264 days Kb Half-Life at pH 7: 6.359 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.036 (BCF = 1086) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.579E+010 hours (3.575E+009 days) Half-Life from Model Lake : 9.359E+011 hours (3.9E+010 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.000118 5.91 1000 Water 3.14 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.12e+003 hr
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