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2-[(3-Chloro-2-methylphenyl)amino]benzoate
Clc2cccc(Nc1ccccc1C([O-])=O)c2C
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1
YEZNLOUZAIOMLT-UHFFFAOYSA-M
CSID:5294189, http://www.chemspider.com/Chemical-Structure.5294189.html (accessed 06:03, Jun 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.38 Log Kow (Exper. database match) = 5.17 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.07 (Adapted Stein & Brown method) Melting Pt (deg C): 159.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-008 (Modified Grain method) MP (exp database): 207-207.5 deg C Subcooled liquid VP: 6.26E-006 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): 0.7823 log Kow used: 5.17 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.249E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (exp database) Log Kaw used: -9.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4383 Biowin2 (Non-Linear Model) : 0.1638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2923 (weeks-months) Biowin4 (Primary Survey Model) : 3.1357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2580 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6182 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): 0.000835 Pa (6.26E-006 mm Hg) Log Koa (Koawin est ): 14.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00359 Octanol/air (Koa) model: 51.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.223 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.3015 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 461.2 Log Koc: 2.664 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 = 0.750 (BCF = 5.623) log Kow used: 5.17 (expkow database) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.475E+007 hours (2.281E+006 days) Half-Life from Model Lake : 5.973E+008 hours (2.489E+007 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.000154 1.42 1000 Water 7.27 900 1000 Soil 68.8 1.8e+003 1000 Sediment 23.9 8.1e+003 0 Persistence Time: 2.38e+003 hr
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