Try beta.chemspider
1-(2-Acetoxy-5-acetyl-4a,6a-dimethyl-2,3,4,4a,5,6,6a,7,8,9,9a,10,11,11a-tetradecahydro-1H-benzo[h]cyclopenta[c]quinolin-7-yl)ethyl acetate
CC(C1CCC2C1(CN(C3=C2CCC4C3(CCC(C4)OC(=O)C)C)C(=O)C)C)OC(=O)C
InChI=1S/C26H39NO5/c1-15(31-17(3)29)22-9-10-23-21-8-7-19-13-20(32-18(4)30)11-12-25(19,5)24(21)27(16(2)28)14-26(22,23)6/h15,19-20,22-23H,7-14H2,1-6H3
XJJRBEWXWVXDCR-UHFFFAOYSA-N
CSID:236852, http://www.chemspider.com/Chemical-Structure.236852.html (accessed 16:26, Apr 27, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.06 (Adapted Stein & Brown method) Melting Pt (deg C): 191.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 8.24E-008 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): 0.09872 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.849E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -9.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7261 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0164 (months ) Biowin4 (Primary Survey Model) : 3.5613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4952 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5021 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): 1.1E-005 Pa (8.24E-008 mm Hg) Log Koa (Koawin est ): 14.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3210 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.038E+004 Log Koc: 4.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.210E-001 L/mol-sec Kb Half-Life at pH 8: 66.319 days Kb Half-Life at pH 7: 1.816 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.093 (BCF = 1238) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 4.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.007E+008 hours (1.253E+007 days) Half-Life from Model Lake : 3.28E+009 hours (1.367E+008 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00024 1.42 1000 Water 6.44 1.44e+003 1000 Soil 76.7 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 3.41e+003 hr
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