Try beta.chemspider
- 8 of 8 defined stereocentres
(6beta,11beta)-6,11,21-Trihydroxypregn-4-ene-3,20-dione
C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O
InChI=1S/C21H30O5/c1-20-6-5-11(23)7-15(20)16(24)8-12-13-3-4-14(18(26)10-22)21(13,2)9-17(25)19(12)20/h7,12-14,16-17,19,22,24-25H,3-6,8-10H2,1-2H3/t12-,13-,14+,16+,17-,19+,20-,21-/m0/s1
BSVNAPJPBOKGSU-JJKSKHOQSA-N
CSID:144363, http://www.chemspider.com/Chemical-Structure.144363.html (accessed 15:31, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.32 (Adapted Stein & Brown method) Melting Pt (deg C): 218.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-014 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 2152 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6787.5 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 : 1.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.452E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -9.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6970 Biowin2 (Non-Linear Model) : 0.0416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4089 (weeks-months) Biowin4 (Primary Survey Model) : 3.3618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7374 Biowin6 (MITI Non-Linear Model): 0.2105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9079 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): 1.01E-009 Pa (7.58E-012 mm Hg) Log Koa (Koawin est ): 9.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+003 Octanol/air (Koa) model: 0.00125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.9199 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 38.6 Log Koc: 1.587 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 = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 1.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.257E+007 hours (3.44E+006 days) Half-Life from Model Lake : 9.008E+008 hours (3.753E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.131 1.92 1000 Water 50.9 900 1000 Soil 48.9 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 636 hr
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