N-(2,4-Difluorophenyl)-N'-(2-fluorobenzyl)ethanediamide
c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2F)F)F
InChI=1S/C15H11F3N2O2/c16-10-5-6-13(12(18)7-10)20-15(22)14(21)19-8-9-3-1-2-4-11(9)17/h1-7H,8H2,(H,19,21)(H,20,22)
JHHVEEMNAULLJK-UHFFFAOYSA-N
CSID:2258023, http://www.chemspider.com/Chemical-Structure.2258023.html (accessed 20:32, Apr 19, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.91 (Adapted Stein & Brown method) Melting Pt (deg C): 207.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-010 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 67.59 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3193.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.409E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -9.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4089 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1887 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8542 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1023 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9750 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): 6.57E-006 Pa (4.93E-008 mm Hg) Log Koa (Koawin est ): 12.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.456 Octanol/air (Koa) model: 0.942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3174 E-12 cm3/molecule-sec Half-Life = 0.618 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 774.3 Log Koc: 2.889 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 = 1.293 (BCF = 19.65) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.145E+008 hours (1.727E+007 days) Half-Life from Model Lake : 4.522E+009 hours (1.884E+008 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.000171 14.8 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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