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- Double-bond stereo
(E)-N-(2-Fluoro-5-nitrophenyl)-1-(3-methylphenyl)methanimine
Cc1cccc(c1)/C=N/c2cc(ccc2F)[N+](=O)[O-]
InChI=1S/C14H11FN2O2/c1-10-3-2-4-11(7-10)9-16-14-8-12(17(18)19)5-6-13(14)15/h2-9H,1H3/b16-9+
ROTQSWDMIVDYJH-CXUHLZMHSA-N
CSID:539658, http://www.chemspider.com/Chemical-Structure.539658.html (accessed 11:10, Jul 9, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.65 (Adapted Stein & Brown method) Melting Pt (deg C): 125.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-006 (Modified Grain method) Subcooled liquid VP: 6.25E-005 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): 4.147 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.080E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -4.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4358 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9771 (months ) Biowin4 (Primary Survey Model) : 3.3117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1371 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3847 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): 0.00833 Pa (6.25E-005 mm Hg) Log Koa (Koawin est ): 9.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00036 Octanol/air (Koa) model: 0.000262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.028 Octanol/air (Koa) model: 0.0206 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4873 E-12 cm3/molecule-sec Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.432E+004 Log Koc: 4.808 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 = 2.645 (BCF = 441.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1883 hours (78.47 days) Half-Life from Model Lake : 2.068E+004 hours (861.7 days) Removal In Wastewater Treatment: Total removal: 47.44 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.321 17.7 1000 Water 11.8 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 8.01 1.3e+004 0 Persistence Time: 1.88e+003 hr
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