Try beta.chemspider
2-[(4-Chlorophenyl)amino]nicotinic acid
c1cc(c(nc1)Nc2ccc(cc2)Cl)C(=O)O
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
YEXIXVLEDGNAKM-UHFFFAOYSA-N
CSID:1185967, http://www.chemspider.com/Chemical-Structure.1185967.html (accessed 15:27, Apr 23, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.91 (Adapted Stein & Brown method) Melting Pt (deg C): 164.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-007 (Modified Grain method) Subcooled liquid VP: 8.84E-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): 5.303 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.402 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 : 2.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -12.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2353 Biowin2 (Non-Linear Model) : 0.0251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1818 (months ) Biowin4 (Primary Survey Model) : 3.2043 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2218 Biowin6 (MITI Non-Linear Model): 0.0365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3946 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): 0.00118 Pa (8.84E-006 mm Hg) Log Koa (Koawin est ): 16.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 5.58E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0842 Mackay model : 0.169 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6070 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 273.3 Log Koc: 2.437 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: 4.28 (estimated) Volatilization from Water: Henry LC: 2.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.504E+010 hours (1.877E+009 days) Half-Life from Model Lake : 4.913E+011 hours (2.047E+010 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.04e-007 4.79 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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