Try beta.chemspider
N-[(4-Chlorophenyl)carbamoyl]-3,4-difluorobenzamide
c1cc(ccc1NC(=O)NC(=O)c2ccc(c(c2)F)F)Cl
InChI=1S/C14H9ClF2N2O2/c15-9-2-4-10(5-3-9)18-14(21)19-13(20)8-1-6-11(16)12(17)7-8/h1-7H,(H2,18,19,20,21)
QJIKNHUMLYFZLL-UHFFFAOYSA-N
CSID:515292, http://www.chemspider.com/Chemical-Structure.515292.html (accessed 16:20, May 4, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.68 (Adapted Stein & Brown method) Melting Pt (deg C): 212.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-010 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 9.057 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.282E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2028 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4921 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2342 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): 3.73E-006 Pa (2.8E-008 mm Hg) Log Koa (Koawin est ): 12.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.804 Octanol/air (Koa) model: 1.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2064 E-12 cm3/molecule-sec Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1038 Log Koc: 3.016 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 = 2.068 (BCF = 116.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.672E+007 hours (3.613E+006 days) Half-Life from Model Lake : 9.461E+008 hours (3.942E+007 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000945 18.1 1000 Water 4.63 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.648 3.89e+004 0 Persistence Time: 7.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight