Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,5beta)-3,18,21-Trihydroxypregnane-11,20-dione
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O
InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h12-16,19,22-24H,2-11H2,1H3/t12-,13-,14+,15+,16-,19-,20+,21-/m1/s1
UQRPWWKJWZFNAE-GMPOBFAFSA-N
CSID:167855, http://www.chemspider.com/Chemical-Structure.167855.html (accessed 14:44, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.55 (Adapted Stein & Brown method) Melting Pt (deg C): 219.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-014 (Modified Grain method) Subcooled liquid VP: 5.93E-012 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): 675.8 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-011 atm-m3/mole Group Method: 6.43E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.484E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -8.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.0405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4044 (weeks-months) Biowin4 (Primary Survey Model) : 3.3589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8136 Biowin6 (MITI Non-Linear Model): 0.3716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9689 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): 7.91E-010 Pa (5.93E-012 mm Hg) Log Koa (Koawin est ): 10.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E+003 Octanol/air (Koa) model: 0.00256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.17 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0084 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.38 Log Koc: 1.666 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 = 0.088 (BCF = 1.226) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 2.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.562E+007 hours (1.901E+006 days) Half-Life from Model Lake : 4.977E+008 hours (2.074E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.267 5.13 1000 Water 45.8 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.097 8.1e+003 0 Persistence Time: 712 hr
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