- 6 of 6 defined stereocentres
4-Chloro-19-norpregn-4-ene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@H]34)Cl)C
InChI=1S/C20H27ClO2/c1-11(22)16-6-7-17-14-3-4-15-12(5-8-18(23)19(15)21)13(14)9-10-20(16,17)2/h12-14,16-17H,3-10H2,1-2H3/t12-,13-,14-,16-,17+,20-/m1/s1
OKSZEQWYZZTPSM-PUDRHFJWSA-N
CSID:2323746, http://www.chemspider.com/Chemical-Structure.2323746.html (accessed 13:00, Mar 28, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.11 (Adapted Stein & Brown method) Melting Pt (deg C): 156.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 5.231 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8205 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 : 3.52E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.164E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -5.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3065 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0288 (months ) Biowin4 (Primary Survey Model) : 3.0661 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2409 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2186 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 9.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.000875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.0654 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4355 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 Hrs Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8718 Log Koc: 3.940 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 = 2.153 (BCF = 142.3) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 3.52E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.044E+004 hours (1268 days) Half-Life from Model Lake : 3.322E+005 hours (1.384E+004 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0704 4.33 1000 Water 11.9 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 1.74 1.3e+004 0 Persistence Time: 1.98e+003 hr
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