Try beta.chemspider
- 7 of 7 defined stereocentres
(5beta)-17,21-Dihydroxypregnane-3,20-dione
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13,15-17,22,25H,3-12H2,1-2H3/t13-,15-,16+,17+,19+,20+,21+/m1/s1
WNIBSYGPDJBVOA-BRRPRDELSA-N
CSID:222732, http://www.chemspider.com/Chemical-Structure.222732.html (accessed 20:54, Apr 26, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.91 (Adapted Stein & Brown method) Melting Pt (deg C): 195.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 8.25E-010 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): 19.14 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.162E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -3.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2022 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9077 (months ) Biowin4 (Primary Survey Model) : 2.9696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5524 Biowin6 (MITI Non-Linear Model): 0.1697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8731 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): 1.1E-007 Pa (8.25E-010 mm Hg) Log Koa (Koawin est ): 6.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.3 Octanol/air (Koa) model: 1.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.00015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6712 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.235 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.99 Log Koc: 1.342 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 = 1.572 (BCF = 37.28) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.85E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 385.4 hours (16.06 days) Half-Life from Model Lake : 4361 hours (181.7 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.16 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.14 6.47 1000 Water 14.8 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.329 1.3e+004 0 Persistence Time: 1.71e+003 hr
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