Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-2-propen-1-yl 2-aminobenzoate
c1ccc(cc1)/C=C/COC(=O)c2ccccc2N
InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+
GABQNAFEZZDSCM-RMKNXTFCSA-N
CSID:4447445, http://www.chemspider.com/Chemical-Structure.4447445.html (accessed 15:41, Apr 24, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.38 (Adapted Stein & Brown method) Melting Pt (deg C): 136.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-006 (Modified Grain method) MP (exp database): 61 deg C Subcooled liquid VP: 1.5E-005 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): 2.031 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-010 atm-m3/mole Group Method: 1.77E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.141E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -7.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6955 Biowin2 (Non-Linear Model) : 0.9672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6667 (weeks-months) Biowin4 (Primary Survey Model) : 3.6078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2804 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0316 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): 0.002 Pa (1.5E-005 mm Hg) Log Koa (Koawin est ): 12.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0015 Octanol/air (Koa) model: 0.458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0514 Mackay model : 0.107 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.5260 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.1260 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.257 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): 0.0793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2931 Log Koc: 3.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.950 (BCF = 890.5) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.77E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.265E+006 hours (2.194E+005 days) Half-Life from Model Lake : 5.743E+007 hours (2.393E+006 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.00115 1.62 1000 Water 9.34 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12 8.1e+003 0 Persistence Time: 2.06e+003 hr
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