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- Double-bond stereo
N-Benzyl-N-ethyl-4-{(E)-[(4-fluorophenyl)hydrazono]methyl}aniline
Fc1ccc(cc1)N\N=C\c3ccc(N(CC)Cc2ccccc2)cc3
InChI=1S/C22H22FN3/c1-2-26(17-19-6-4-3-5-7-19)22-14-8-18(9-15-22)16-24-25-21-12-10-20(23)11-13-21/h3-16,25H,2,17H2,1H3/b24-16+
HJAQSNWEZIJCDK-LFVJCYFKSA-N
CSID:7897331, http://www.chemspider.com/Chemical-Structure.7897331.html (accessed 00:09, Jul 6, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.30 (Adapted Stein & Brown method) Melting Pt (deg C): 168.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-008 (Modified Grain method) Subcooled liquid VP: 5.41E-007 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): 0.1349 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.998E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -7.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3050 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7916 (months ) Biowin4 (Primary Survey Model) : 3.0768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2977 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2890 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): 7.21E-005 Pa (5.41E-007 mm Hg) Log Koa (Koawin est ): 12.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0416 Octanol/air (Koa) model: 2.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.6 Mackay model : 0.769 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.0833 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.36E+006 Log Koc: 6.373 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 = 3.518 (BCF = 3292) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 8.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.336E+006 hours (5.566E+004 days) Half-Life from Model Lake : 1.457E+007 hours (6.072E+005 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00543 1.19 1000 Water 4.53 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 37.4 1.3e+004 0 Persistence Time: 3.75e+003 hr
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