Try beta.chemspider
2-[(2,5-Dimethylphenyl)amino]-2-oxoethyl 3-(4-methoxyphenyl)acrylate
Cc1ccc(c(c1)NC(=O)COC(=O)C=Cc2ccc(cc2)OC)C
InChI=1S/C20H21NO4/c1-14-4-5-15(2)18(12-14)21-19(22)13-25-20(23)11-8-16-6-9-17(24-3)10-7-16/h4-12H,13H2,1-3H3,(H,21,22)
JIEFYZWRZIQTJZ-UHFFFAOYSA-N
CSID:640693, http://www.chemspider.com/Chemical-Structure.640693.html (accessed 16:36, Jun 14, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.50 (Adapted Stein & Brown method) Melting Pt (deg C): 213.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-010 (Modified Grain method) Subcooled liquid VP: 2.51E-008 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): 4.625 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -11.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2115 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3273 (weeks-months) Biowin4 (Primary Survey Model) : 3.7325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5707 Biowin6 (MITI Non-Linear Model): 0.3416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9941 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): 3.35E-006 Pa (2.51E-008 mm Hg) Log Koa (Koawin est ): 14.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.896 Octanol/air (Koa) model: 186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.9152 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.5752 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.518 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): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2817 Log Koc: 3.450 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.177 (BCF = 150.3) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.094E+009 hours (2.539E+008 days) Half-Life from Model Lake : 6.648E+010 hours (2.77E+009 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 6.54e-005 2.8 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
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