10,13-Dimethyl-17-[3-(4-methylphenyl)acryloyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
Cc1ccc(cc1)C=CC(=O)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C
InChI=1S/C31H40O3/c1-20-5-7-22(8-6-20)9-14-29(33)28-13-12-26-25-11-10-23-19-24(34-21(2)32)15-17-30(23,3)27(25)16-18-31(26,28)4/h5-10,14,24-28H,11-13,15-19H2,1-4H3
NTAAFESSNHFHQK-UHFFFAOYSA-N
CSID:4286140, http://www.chemspider.com/Chemical-Structure.4286140.html (accessed 09:18, Apr 19, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.40 (Adapted Stein & Brown method) Melting Pt (deg C): 222.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-011 (Modified Grain method) Subcooled liquid VP: 8.33E-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): 0.0003293 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3961 Biowin2 (Non-Linear Model) : 0.0587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7998 (months ) Biowin4 (Primary Survey Model) : 3.0144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2525 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0280 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): 1.11E-006 Pa (8.33E-009 mm Hg) Log Koa (Koawin est ): 13.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7 Octanol/air (Koa) model: 15.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.3155 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 177.1555 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.443749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.897 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.811E+006 Log Koc: 6.682 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.831 (BCF = 6779) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.347E+004 hours (2644 days) Half-Life from Model Lake : 6.926E+005 hours (2.886E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00991 1.03 1000 Water 1.42 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.72e+003 hr
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