- 6 of 6 defined stereocentres
6-Chloro-17-hydroxy-19-norpregna-4,6-diene-3,20-dione
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@H]34)Cl)C)O
InChI=1S/C20H25ClO3/c1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2/h9-10,13-15,17,24H,3-8H2,1-2H3/t13-,14-,15-,17+,19+,20+/m1/s1
ANJGIFXUFSBZPX-WLCXVKOPSA-N
CSID:8491233, http://www.chemspider.com/Chemical-Structure.8491233.html (accessed 04:52, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.80 (Adapted Stein & Brown method) Melting Pt (deg C): 183.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 67.21 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7766 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 : 3.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.315E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -6.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1159 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7858 (months ) Biowin4 (Primary Survey Model) : 2.8925 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2274 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4993 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 9.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 0.00124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.0904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2798 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.893817 E-17 cm3/molecule-sec Half-Life = 0.234 Days (at 7E11 mol/cm3) Half-Life = 5.620 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 402.4 Log Koc: 2.605 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 = 1.537 (BCF = 34.47) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 3.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.783E+005 hours (1.159E+004 days) Half-Life from Model Lake : 3.036E+006 hours (1.265E+005 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.0564 2.16 1000 Water 15.9 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.322 1.3e+004 0 Persistence Time: 1.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight