Try beta.chemspider
N-{4-[(Dichloroacetyl)amino]-2,5-dimethoxyphenyl}benzamide
COc1cc(c(cc1NC(=O)c2ccccc2)OC)NC(=O)C(Cl)Cl
InChI=1S/C17H16Cl2N2O4/c1-24-13-9-12(21-17(23)15(18)19)14(25-2)8-11(13)20-16(22)10-6-4-3-5-7-10/h3-9,15H,1-2H3,(H,20,22)(H,21,23)
VSNUGIRZNQLQFN-UHFFFAOYSA-N
CSID:1105307, http://www.chemspider.com/Chemical-Structure.1105307.html (accessed 14:25, May 21, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.73 (Adapted Stein & Brown method) Melting Pt (deg C): 253.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 90.4 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.778E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -13.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1545 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8033 (months ) Biowin4 (Primary Survey Model) : 3.6636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2256 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7478 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 15.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 507 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 = 65.6109 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.956 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 : 805.7 Log Koc: 2.906 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 = 0.773 (BCF = 5.925) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 9.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+012 hours (4.959E+010 days) Half-Life from Model Lake : 1.298E+013 hours (5.41E+011 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 7.19e-005 3.91 1000 Water 25.2 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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