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N-{[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}-3-(2-hydroxyphenyl)-3-phenylpropanamide
COc1ccc(cc1OC)C2(CCCC2)CNC(=O)CC(c3ccccc3)c4ccccc4O
InChI=1S/C29H33NO4/c1-33-26-15-14-22(18-27(26)34-2)29(16-8-9-17-29)20-30-28(32)19-24(21-10-4-3-5-11-21)23-12-6-7-13-25(23)31/h3-7,10-15,18,24,31H,8-9,16-17,19-20H2,1-2H3,(H,30,32)
VMUDRSYQWOQWAR-UHFFFAOYSA-N
CSID:2145095, http://www.chemspider.com/Chemical-Structure.2145095.html (accessed 20:18, Apr 29, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.60 (Adapted Stein & Brown method) Melting Pt (deg C): 272.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method) Subcooled liquid VP: 8.91E-013 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): 0.06349 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.591E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -15.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1174 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8045 (months ) Biowin4 (Primary Survey Model) : 3.3669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2612 Biowin6 (MITI Non-Linear Model): 0.0587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2248 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): 1.19E-010 Pa (8.91E-013 mm Hg) Log Koa (Koawin est ): 21.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+004 Octanol/air (Koa) model: 2.83E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7662 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.608E+007 Log Koc: 7.206 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.709 (BCF = 5115) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.101E+014 hours (4.588E+012 days) Half-Life from Model Lake : 1.201E+015 hours (5.005E+013 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 6.27e-005 2.34 1000 Water 3.18 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 41.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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