Try beta.chemspider
Methyl 2-[(2-chloro-4-methylbenzoyl)amino]-4,5-dimethoxybenzoate
Cc1ccc(c(c1)Cl)C(=O)Nc2cc(c(cc2C(=O)OC)OC)OC
InChI=1S/C18H18ClNO5/c1-10-5-6-11(13(19)7-10)17(21)20-14-9-16(24-3)15(23-2)8-12(14)18(22)25-4/h5-9H,1-4H3,(H,20,21)
XTZCFLQHQKOMCL-UHFFFAOYSA-N
CSID:1090995, http://www.chemspider.com/Chemical-Structure.1090995.html (accessed 05:25, May 9, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.47 (Adapted Stein & Brown method) Melting Pt (deg C): 215.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 2E-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): 1.425 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.315E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -12.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0947 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0835 (months ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5806 Biowin6 (MITI Non-Linear Model): 0.2223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6938 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 16.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 3.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3328 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.962 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.5 Log Koc: 2.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.505 (BCF = 319.8) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 2.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.963E+010 hours (2.068E+009 days) Half-Life from Model Lake : 5.414E+011 hours (2.256E+010 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 6.63e-006 5.92 1000 Water 8.28 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.66 1.3e+004 0 Persistence Time: 2.97e+003 hr
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