Try beta.chemspider
- Double-bond stereo
(1E,2E)-N-(4-Chlorophenyl)-3-phenyl-2-propen-1-imine
c1ccc(cc1)/C=C/C=N/c2ccc(cc2)Cl
InChI=1S/C15H12ClN/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-12H/b7-4+,17-12+
ZXZVTWCIZIOXIQ-FZHIPVGDSA-N
CSID:4726985, http://www.chemspider.com/Chemical-Structure.4726985.html (accessed 13:42, Jul 3, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.46 (Adapted Stein & Brown method) Melting Pt (deg C): 80.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000179 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): 3.02 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.582E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -2.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5781 Biowin2 (Non-Linear Model) : 0.3452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4804 (weeks-months) Biowin4 (Primary Survey Model) : 3.3385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0349 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5198 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): 0.0239 Pa (0.000179 mm Hg) Log Koa (Koawin est ): 7.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 4.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00452 Mackay model : 0.00996 Octanol/air (Koa) model: 0.000368 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6778 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.2778 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+005 Log Koc: 5.060 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 = 2.852 (BCF = 711.4) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 5.31E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.73 hours Half-Life from Model Lake : 334.7 hours (13.95 days) Removal In Wastewater Treatment: Total removal: 62.25 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.71 percent Total to Air: 0.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0989 2.05 1000 Water 12.6 900 1000 Soil 75.1 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 1.15e+003 hr
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