Try beta.chemspider
- 6 of 6 defined stereocentres
17-Hydroxypregna-4,20-dien-3-one
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C=C)O)C
InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21-/m1/s1
ILGPJZIKYMIGMU-SJFWLOONSA-N
CSID:192964, http://www.chemspider.com/Chemical-Structure.192964.html (accessed 03:22, Apr 25, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.82 (Adapted Stein & Brown method) Melting Pt (deg C): 158.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-009 (Modified Grain method) Subcooled liquid VP: 1.75E-007 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): 10.77 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.885E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -6.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0529 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8454 (months ) Biowin4 (Primary Survey Model) : 2.9115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3179 Biowin6 (MITI Non-Linear Model): 0.0539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8535 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): 2.33E-005 Pa (1.75E-007 mm Hg) Log Koa (Koawin est ): 10.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 0.0156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.823 Mackay model : 0.911 Octanol/air (Koa) model: 0.555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.9434 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4166 Log Koc: 3.620 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 = 2.440 (BCF = 275.2) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 4.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.242E+005 hours (9344 days) Half-Life from Model Lake : 2.446E+006 hours (1.019E+005 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0346 1.82 1000 Water 11.7 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 1.95e+003 hr
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