Try beta.chemspider
- 6 of 6 defined stereocentres
(9beta,10alpha)-6-Chloropregna-4,6-diene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=C(C4=CC(=O)CC[C@@]34C)Cl)C
InChI=1S/C21H27ClO2/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/h10-11,14-17H,4-9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1
HSPLPABFDZTFJB-OAYGGAORSA-N
CSID:19976621, http://www.chemspider.com/Chemical-Structure.19976621.html (accessed 22:49, Jun 15, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.12 (Adapted Stein & Brown method) Melting Pt (deg C): 166.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-007 (Modified Grain method) Subcooled liquid VP: 9.28E-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): 2.772 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8229 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 : 3.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.286E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -5.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1168 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7902 (months ) Biowin4 (Primary Survey Model) : 2.8953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2337 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5789 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): 0.00124 Pa (9.28E-006 mm Hg) Log Koa (Koawin est ): 9.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 0.00156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0805 Mackay model : 0.162 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.7808 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.752895 E-17 cm3/molecule-sec Half-Life = 1.522 Days (at 7E11 mol/cm3) Half-Life = 36.531 Hrs Fraction sorbed to airborne particulates (phi): 0.121 (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 = 2.337 (BCF = 217.1) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.255E+004 hours (1356 days) Half-Life from Model Lake : 3.553E+005 hours (1.48E+004 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.058 3.26 1000 Water 11.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 3.05 1.3e+004 0 Persistence Time: 1.96e+003 hr
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