Try beta.chemspider
Methyl 2-[(diphenylacetyl)amino]benzoate
COC(=O)c1ccccc1NC(=O)C(c2ccccc2)c3ccccc3
InChI=1S/C22H19NO3/c1-26-22(25)18-14-8-9-15-19(18)23-21(24)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3,(H,23,24)
XLXHZMFEMMSZJE-UHFFFAOYSA-N
CSID:1030756, http://www.chemspider.com/Chemical-Structure.1030756.html (accessed 22:10, Jun 15, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.63 (Adapted Stein & Brown method) Melting Pt (deg C): 220.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.3108 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.241E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -10.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2783 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4910 (weeks-months) Biowin4 (Primary Survey Model) : 3.7250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2606 Biowin6 (MITI Non-Linear Model): 0.1044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6205 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 16.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 2.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9136 E-12 cm3/molecule-sec Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.024E+004 Log Koc: 4.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.202 (BCF = 1591) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.201E+009 hours (1.751E+008 days) Half-Life from Model Lake : 4.583E+010 hours (1.91E+009 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.000192 17.2 1000 Water 7.79 900 1000 Soil 71.5 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 2.3e+003 hr
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