- Double-bond stereo
4-Carbamimidoylphenyl (2E)-3-(2-methylphenyl)acrylate
Cc1ccccc1/C=C/C(=O)Oc2ccc(cc2)C(=N)N
InChI=1S/C17H16N2O2/c1-12-4-2-3-5-13(12)8-11-16(20)21-15-9-6-14(7-10-15)17(18)19/h2-11H,1H3,(H3,18,19)/b11-8+
PSSASEIFCXYKEU-DHZHZOJOSA-N
CSID:20143848, http://www.chemspider.com/Chemical-Structure.20143848.html (accessed 06:35, Mar 29, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.03 (Adapted Stein & Brown method) Melting Pt (deg C): 162.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-008 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 55.65 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.472 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 : 5.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.554E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -9.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8429 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6450 (weeks-months) Biowin4 (Primary Survey Model) : 3.6037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3415 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2743 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): 0.000287 Pa (2.15E-006 mm Hg) Log Koa (Koawin est ): 12.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 0.793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.274 Mackay model : 0.456 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.8169 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.4769 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.493 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): 0.365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.456E+004 Log Koc: 4.539 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 = 1.516 (BCF = 32.78) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 5.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+008 hours (7.103E+006 days) Half-Life from Model Lake : 1.86E+009 hours (7.749E+007 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 6.57e-005 4.38 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.76e+003 hr
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