- Double-bond stereo
(E)-1-(4,5-Dimethoxy-2-nitrophenyl)-N-(3-fluoro-4-methylphenyl)methanimine
Cc1ccc(cc1F)/N=C/c2cc(c(cc2[N+](=O)[O-])OC)OC
InChI=1S/C16H15FN2O4/c1-10-4-5-12(7-13(10)17)18-9-11-6-15(22-2)16(23-3)8-14(11)19(20)21/h4-9H,1-3H3/b18-9+
PBPSBMACRJIDOQ-GIJQJNRQSA-N
CSID:694745, http://www.chemspider.com/Chemical-Structure.694745.html (accessed 13:29, Apr 18, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.96 (Adapted Stein & Brown method) Melting Pt (deg C): 160.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-007 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 4.763 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -7.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2005 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7281 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0590 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0031 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): 0.0006 Pa (4.5E-006 mm Hg) Log Koa (Koawin est ): 10.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.005 Octanol/air (Koa) model: 0.00881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.286 Octanol/air (Koa) model: 0.413 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1354 E-12 cm3/molecule-sec Half-Life = 0.961 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.396E+004 Log Koc: 4.531 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 = 1.927 (BCF = 84.54) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.969E+005 hours (2.487E+004 days) Half-Life from Model Lake : 6.512E+006 hours (2.713E+005 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.00383 23.1 1000 Water 5.09 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.431 3.89e+004 0 Persistence Time: 7.32e+003 hr
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