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2-Methoxyethyl 4-{[2-(2-phenylethyl)benzoyl]amino}benzoate
COCCOC(=O)c1ccc(cc1)NC(=O)c2ccccc2CCc3ccccc3
InChI=1S/C25H25NO4/c1-29-17-18-30-25(28)21-13-15-22(16-14-21)26-24(27)23-10-6-5-9-20(23)12-11-19-7-3-2-4-8-19/h2-10,13-16H,11-12,17-18H2,1H3,(H,26,27)
YYAWMMFMHUNZPS-UHFFFAOYSA-N
CSID:1305632, http://www.chemspider.com/Chemical-Structure.1305632.html (accessed 20:48, Apr 30, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.48 (Adapted Stein & Brown method) Melting Pt (deg C): 245.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method) Subcooled liquid VP: 4.31E-010 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): 0.07096 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.309E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -12.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8299 Biowin2 (Non-Linear Model) : 0.9727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2572 (weeks-months) Biowin4 (Primary Survey Model) : 3.5581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0783 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1108 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): 5.75E-008 Pa (4.31E-010 mm Hg) Log Koa (Koawin est ): 17.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.2 Octanol/air (Koa) model: 1.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2488 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.083 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7463 Log Koc: 3.873 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.211E-001 L/mol-sec Kb Half-Life at pH 8: 66.249 days Kb Half-Life at pH 7: 1.814 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.460 (BCF = 2882) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 1.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.111E+010 hours (3.379E+009 days) Half-Life from Model Lake : 8.848E+011 hours (3.687E+010 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.000254 10.2 1000 Water 6 900 1000 Soil 62.4 1.8e+003 1000 Sediment 31.6 8.1e+003 0 Persistence Time: 2.63e+003 hr
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