- Double-bond stereo
4-{(E)-[(4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene]amino}butanimidic acid
c1cc(ccc1/C(=N\CCCC(=N)O)/c2cc(ccc2O)F)Cl
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17+
IBALRBWGSVJPAP-HEHNFIMWSA-N
CSID:10442693, http://www.chemspider.com/Chemical-Structure.10442693.html (accessed 06:22, Mar 19, 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) = 3.13 Log Kow (Exper. database match) = 3.06 Exper. Ref: Farraj,NF et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.00 (Adapted Stein & Brown method) Melting Pt (deg C): 209.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-010 (Modified Grain method) MP (exp database): 133-135 deg C Subcooled liquid VP: 5.54E-009 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): 70.85 log Kow used: 3.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.841E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (exp database) Log Kaw used: -13.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0783 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8480 (months ) Biowin4 (Primary Survey Model) : 3.4580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1363 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6434 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): 7.39E-007 Pa (5.54E-009 mm Hg) Log Koa (Koawin est ): 16.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06 Octanol/air (Koa) model: 9.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7716 E-12 cm3/molecule-sec Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.413E+005 Log Koc: 5.645 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 = 0.806 (BCF = 6.4) log Kow used: 3.06 (expkow database) Volatilization from Water: Henry LC: 7.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+012 hours (5.865E+010 days) Half-Life from Model Lake : 1.536E+013 hours (6.399E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 1.17e-007 10.8 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.71e+003 hr
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