- Double-bond stereo
4-Carbamimidoylphenyl (2E)-3-phenylacrylate
[H]/N=C(/c1ccc(cc1)OC(=O)/C=C/c2ccccc2)\N
InChI=1S/C16H14N2O2/c17-16(18)13-7-9-14(10-8-13)20-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18)/b11-6+
SYMNKMKOTLVJCE-IZZDOVSWSA-N
CSID:4943406, http://www.chemspider.com/Chemical-Structure.4943406.html (accessed 02:18, Apr 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.43 (Adapted Stein & Brown method) Melting Pt (deg C): 152.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-007 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 196.2 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.750E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -9.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9230 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7729 (weeks ) Biowin4 (Primary Survey Model) : 3.6974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3500 Biowin6 (MITI Non-Linear Model): 0.1711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2202 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): 0.000552 Pa (4.14E-006 mm Hg) Log Koa (Koawin est ): 12.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00543 Octanol/air (Koa) model: 0.247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.303 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7285 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.3885 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.091E+004 Log Koc: 4.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.951E-002 L/mol-sec Kb Half-Life at pH 8: 100.898 days Kb Half-Life at pH 7: 2.762 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 5.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.834E+008 hours (7.641E+006 days) Half-Life from Model Lake : 2.001E+009 hours (8.336E+007 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.000119 4.62 1000 Water 19.8 360 1000 Soil 80.1 720 1000 Sediment 0.106 3.24e+003 0 Persistence Time: 741 hr
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