Try beta.chemspider
- 6 of 6 defined stereocentres
(16beta)-3,16-Dihydroxy-9,10-secocholesta-1,3,5(10)-trien-9-one
CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3C[C@@H]([C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C)O
InChI=1S/C27H42O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-23,25-26,28,30H,6-8,10,12-14,16H2,1-5H3/t19-,22+,23+,25+,26+,27+/m1/s1
USFQLAVWHQCNDG-AYEIPMSGSA-N
CSID:7826338, http://www.chemspider.com/Chemical-Structure.7826338.html (accessed 22:14, Apr 24, 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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.38 (Adapted Stein & Brown method) Melting Pt (deg C): 219.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-013 (Modified Grain method) Subcooled liquid VP: 6.78E-011 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): 0.01765 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-013 atm-m3/mole Group Method: 3.79E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.762E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -10.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7569 Biowin2 (Non-Linear Model) : 0.1330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1149 (months ) Biowin4 (Primary Survey Model) : 3.1059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1067 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2047 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): 9.04E-009 Pa (6.78E-011 mm Hg) Log Koa (Koawin est ): 18.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 332 Octanol/air (Koa) model: 2.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.4504 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.341E+005 Log Koc: 5.369 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 = 4.392 (BCF = 2.468e+004) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 3.79E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.146E+010 hours (1.311E+009 days) Half-Life from Model Lake : 3.432E+011 hours (1.43E+010 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00144 1.8 1000 Water 1.24 1.44e+003 1000 Soil 41.6 2.88e+003 1000 Sediment 57.2 1.3e+004 0 Persistence Time: 6.02e+003 hr
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