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- Double-bond stereo
Isobutyl (2Z)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)acrylate
CC(C)COC(=O)/C(=C/c1ccc(cc1)OC)/NC(=O)c2ccccc2OC
InChI=1S/C22H25NO5/c1-15(2)14-28-22(25)19(13-16-9-11-17(26-3)12-10-16)23-21(24)18-7-5-6-8-20(18)27-4/h5-13,15H,14H2,1-4H3,(H,23,24)/b19-13-
AOPVHVAAZQBQBL-UYRXBGFRSA-N
CSID:1450723, http://www.chemspider.com/Chemical-Structure.1450723.html (accessed 03:38, Apr 26, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.61 (Adapted Stein & Brown method) Melting Pt (deg C): 225.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-011 (Modified Grain method) Subcooled liquid VP: 5.79E-009 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): 0.7524 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.790E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -11.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2131 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3216 (weeks-months) Biowin4 (Primary Survey Model) : 3.8831 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5045 Biowin6 (MITI Non-Linear Model): 0.2369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4990 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): 7.72E-007 Pa (5.79E-009 mm Hg) Log Koa (Koawin est ): 15.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 1.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7871 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7077 Log Koc: 3.850 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec Kb Half-Life at pH 8: 20.615 years Kb Half-Life at pH 7: 206.154 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.647 (BCF = 443.3) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 9.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+010 hours (5.12E+008 days) Half-Life from Model Lake : 1.341E+011 hours (5.586E+009 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000149 2.87 1000 Water 10.4 900 1000 Soil 84.1 1.8e+003 1000 Sediment 5.51 8.1e+003 0 Persistence Time: 1.95e+003 hr
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