Try beta.chemspider
- 6 of 6 defined stereocentres
(3beta,5alpha,20R)-4,4-Dimethyl-20-phenoxypregna-8,14-dien-3-ol
O(c1ccccc1)[C@H](C)[C@@H]5[C@@]4(C(/C3=C(/[C@]2(CC[C@H](O)C([C@@H]2CC3)(C)C)C)CC4)=C\C5)C
InChI=1S/C29H40O2/c1-19(31-20-9-7-6-8-10-20)22-12-13-23-21-11-14-25-27(2,3)26(30)16-18-29(25,5)24(21)15-17-28(22,23)4/h6-10,13,19,22,25-26,30H,11-12,14-18H2,1-5H3/t19-,22-,25+,26+,28-,29-/m1/s1
GMDVCHJCDGTSTI-NYCWSIADSA-N
CSID:8064081, http://www.chemspider.com/Chemical-Structure.8064081.html (accessed 02:16, Apr 29, 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) = 8.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.32 (Adapted Stein & Brown method) Melting Pt (deg C): 206.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-012 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 0.0002705 log Kow used: 8.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00040519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.201E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.71 (KowWin est) Log Kaw used: -5.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4142 Biowin2 (Non-Linear Model) : 0.0489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7571 (months ) Biowin4 (Primary Survey Model) : 2.9920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1940 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4738 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): 6.51E-008 Pa (4.88E-010 mm Hg) Log Koa (Koawin est ): 13.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.1 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.9145 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.199 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 1.839E+006 Log Koc: 6.265 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 = 2.472 (BCF = 296.5) log Kow used: 8.71 (estimated) Volatilization from Water: Henry LC: 2.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5156 hours (214.8 days) Half-Life from Model Lake : 5.642E+004 hours (2351 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00108 0.106 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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