Try beta.chemspider
2-[(3,5-Dichloro-4-hydroxyphenyl)amino]benzoic acid
C1=CC=C(C(=C1)C(=O)O)NC2=CC(=C(C(=C2)Cl)O)Cl
InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19)
AKTRZQGZDAYEOG-UHFFFAOYSA-N
CSID:9819818, http://www.chemspider.com/Chemical-Structure.9819818.html (accessed 06:51, May 8, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.00 (Adapted Stein & Brown method) Melting Pt (deg C): 187.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-009 (Modified Grain method) Subcooled liquid VP: 9.82E-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): 1.368 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -13.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2997 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1364 (months ) Biowin4 (Primary Survey Model) : 3.0260 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1704 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4726 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): 1.31E-005 Pa (9.82E-008 mm Hg) Log Koa (Koawin est ): 17.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.229 Octanol/air (Koa) model: 2.17E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.8525 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 747 Log Koc: 2.873 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: 4.64 (estimated) Volatilization from Water: Henry LC: 1.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.355E+011 hours (3.481E+010 days) Half-Life from Model Lake : 9.114E+012 hours (3.798E+011 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 6.43e-008 2.45 1000 Water 7.34 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.18e+003 hr
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