Try beta.chemspider
- 4 of 9 defined stereocentres
Methyl 4-[(3S,5R,10S,13R)-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17-yl]pentanoate
CC(CCC(=O)OC)C1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@]5(C4)CO5)C)C
InChI=1S/C26H42O3/c1-17(5-10-23(27)28-4)20-8-9-21-19-7-6-18-15-26(16-29-26)14-13-24(18,2)22(19)11-12-25(20,21)3/h17-22H,5-16H2,1-4H3/t17?,18-,19?,20?,21?,22?,24+,25-,26+/m1/s1
FMUVPGOCTWGNEY-HPWIKEBNSA-N
CSID:11968448, http://www.chemspider.com/Chemical-Structure.11968448.html (accessed 14:19, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.62 (Adapted Stein & Brown method) Melting Pt (deg C): 166.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-006 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): 0.002967 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-006 atm-m3/mole Group Method: 3.30E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.366E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -3.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1691 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8046 (months ) Biowin4 (Primary Survey Model) : 3.0258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3717 Biowin6 (MITI Non-Linear Model): 0.0471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6870 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 10.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1893 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.479E+005 Log Koc: 5.394 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Total Ka (acid-catalyzed) at 25 deg C : 1.238E-001 L/mol-sec Ka Half-Life at pH 7: 1.774 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.779 (BCF = 6.007e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 5.51E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 215.3 hours (8.969 days) Half-Life from Model Lake : 2517 hours (104.9 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0578 6.72 1000 Water 1.54 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.68e+003 hr
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