{2-[(2,6-Dichlorophenyl)amino]phenyl}acetic acid
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
DCOPUUMXTXDBNB-UHFFFAOYSA-N
CSID:2925, http://www.chemspider.com/Chemical-Structure.2925.html (accessed 17:17, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.02 Log Kow (Exper. database match) = 4.51 Exper. Ref: Avdeef,A (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.77 (Adapted Stein & Brown method) Melting Pt (deg C): 174.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-008 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 4.518 log Kow used: 4.51 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.37 mg/L (25 deg C) Exper. Ref: FINI,A ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.887 mg/L Wat Sol (Exper. database match) = 2.37 Exper. Ref: FINI,A ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.296E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (exp database) Log Kaw used: -9.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1353 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2863 (weeks-months) Biowin4 (Primary Survey Model) : 3.2984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1313 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8493 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): 0.000291 Pa (2.18E-006 mm Hg) Log Koa (Koawin est ): 14.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0103 Octanol/air (Koa) model: 41.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.452 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8610 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 833.3 Log Koc: 2.921 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 = 0.500 (BCF = 3.162) log Kow used: 4.51 (expkow database) Volatilization from Water: Henry LC: 4.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.13E+008 hours (8.876E+006 days) Half-Life from Model Lake : 2.324E+009 hours (9.682E+007 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 4.81e-005 1.56 1000 Water 9.98 900 1000 Soil 82.4 1.8e+003 1000 Sediment 7.66 8.1e+003 0 Persistence Time: 1.99e+003 hr
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