Try beta.chemspider
- 10 of 10 defined stereocentres
1-[(1aR,3S,5aR,5bR,7aS,7bS,11aS,12aS,12bS,13aS)-3-Hydroxy-5a,7a-dimethyloctadecahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]ethanone
CC(=O)[C@@]12CCCC[C@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@H]3C[C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)C
InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-/m0/s1
ZNSPUNVBZGKQFL-TZSHPLFISA-N
CSID:10047574, http://www.chemspider.com/Chemical-Structure.10047574.html (accessed 22:41, Jun 15, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.70 (Adapted Stein & Brown method) Melting Pt (deg C): 188.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method) Subcooled liquid VP: 7.13E-009 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): 11.12 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -9.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3540 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6252 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4058 Biowin6 (MITI Non-Linear Model): 0.0315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3394 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): 9.51E-007 Pa (7.13E-009 mm Hg) Log Koa (Koawin est ): 12.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4345 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4523 Log Koc: 3.655 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.130E+000 L/mol-sec Ka Half-Life at pH 7: 37.669 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.034 (BCF = 108.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.89E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.091E+007 hours (2.538E+006 days) Half-Life from Model Lake : 6.644E+008 hours (2.769E+007 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.00469 5.19 1000 Water 4.93 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.617 3.89e+004 0 Persistence Time: 7.15e+003 hr
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