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- 6 of 6 defined stereocentres
6-Chloropregna-1,4,6-triene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C=C[C@]34C)Cl)C
InChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1
USXVMPAWZOOYDE-HGUQNLGYSA-N
Date of deprecation: 17:15, Jan 30, 2017 Reason for deprecation: Deprecate record: Incorrect stereochemistry. Not supported by structure-based datasources.
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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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.64 (Adapted Stein & Brown method) Melting Pt (deg C): 167.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-008 (Modified Grain method) MP (exp database): 208 dec deg C Subcooled liquid VP: 8.55E-006 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): 4.35 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -6.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1178 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7946 (months ) Biowin4 (Primary Survey Model) : 2.8982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2126 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4859 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): 0.00114 Pa (8.55E-006 mm Hg) Log Koa (Koawin est ): 9.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00263 Octanol/air (Koa) model: 0.00206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0868 Mackay model : 0.174 Octanol/air (Koa) model: 0.141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6888 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.691 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.927895 E-17 cm3/molecule-sec Half-Life = 1.235 Days (at 7E11 mol/cm3) Half-Life = 29.641 Hrs Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+004 Log Koc: 4.121 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 = 2.171 (BCF = 148.3) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.926E+004 hours (2886 days) Half-Life from Model Lake : 7.557E+005 hours (3.149E+004 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0536 4.56 1000 Water 11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 1.7 1.3e+004 0 Persistence Time: 2.17e+003 hr
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