Try beta.chemspider
- 1 of 8 defined stereocentres
(5alpha,8xi,9xi,10xi,13xi,14xi,17xi)-5-Methyl-2-methylenepregnan-20-ol
CC(C1CCC2C1(CCC3C2CC[C@@]4(C3(CC(=C)CC4)C)C)C)O
InChI=1S/C23H38O/c1-15-8-11-21(3)12-9-17-19-7-6-18(16(2)24)22(19,4)13-10-20(17)23(21,5)14-15/h16-20,24H,1,6-14H2,2-5H3/t16?,17?,18?,19?,20?,21-,22?,23?/m1/s1
DKVSCGXPVFHNKP-JZNAOCPESA-N
CSID:2103713, http://www.chemspider.com/Chemical-Structure.2103713.html (accessed 15:40, Jun 14, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.80 (Adapted Stein & Brown method) Melting Pt (deg C): 144.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-008 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 0.03434 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-005 atm-m3/mole Group Method: 2.87E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.243E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -2.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1971 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9923 (months ) Biowin4 (Primary Survey Model) : 3.0400 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2834 Biowin6 (MITI Non-Linear Model): 0.0403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5873 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): 7.35E-005 Pa (5.51E-007 mm Hg) Log Koa (Koawin est ): 9.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0408 Octanol/air (Koa) model: 0.00102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.596 Mackay model : 0.766 Octanol/air (Koa) model: 0.0755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5735 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.163E+005 Log Koc: 5.066 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 = 4.604 (BCF = 4.021e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 2.87E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 372.8 hours (15.53 days) Half-Life from Model Lake : 4219 hours (175.8 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.0253 2.71 1000 Water 1.61 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.5 1.3e+004 0 Persistence Time: 4.62e+003 hr
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