Try beta.chemspider
- 1 of 5 defined stereocentres
(11aS)-7-Hydroxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydrophenanthro[2,1-b]furan-10-yl acetate
CC(=O)OC1C[C@]2(C(CCO2)C3C1c4ccc(cc4CC3)O)C
InChI=1S/C19H24O4/c1-11(20)23-17-10-19(2)16(7-8-22-19)15-5-3-12-9-13(21)4-6-14(12)18(15)17/h4,6,9,15-18,21H,3,5,7-8,10H2,1-2H3/t15?,16?,17?,18?,19-/m0/s1
VZRGYDFEWGHZOL-VEGHNBABSA-N
CSID:116455, http://www.chemspider.com/Chemical-Structure.116455.html (accessed 11:41, May 13, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.29 (Adapted Stein & Brown method) Melting Pt (deg C): 162.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 69.11 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-012 atm-m3/mole Group Method: 3.08E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.482E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -10.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4650 Biowin2 (Non-Linear Model) : 0.3788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3261 (weeks-months) Biowin4 (Primary Survey Model) : 3.3597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.0922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5131 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 4.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7701 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7707 Log Koc: 3.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.764 (BCF = 58.14) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.26E+008 hours (2.192E+007 days) Half-Life from Model Lake : 5.738E+009 hours (2.391E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.92e-005 1.95 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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