- Double-bond stereo
(2E)-3-(3,4-Diethoxyphenyl)-N-(2,5-dimethoxyphenyl)acrylamide
CCOc1ccc(cc1OCC)/C=C/C(=O)Nc2cc(ccc2OC)OC
InChI=1S/C21H25NO5/c1-5-26-19-10-7-15(13-20(19)27-6-2)8-12-21(23)22-17-14-16(24-3)9-11-18(17)25-4/h7-14H,5-6H2,1-4H3,(H,22,23)/b12-8+
JPRGUMQXIOKRKZ-XYOKQWHBSA-N
CSID:996331, http://www.chemspider.com/Chemical-Structure.996331.html (accessed 17:28, Mar 28, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.09 (Adapted Stein & Brown method) Melting Pt (deg C): 223.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-011 (Modified Grain method) Subcooled liquid VP: 7.12E-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): 6.851 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.817E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -12.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3085 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0917 (months ) Biowin4 (Primary Survey Model) : 3.8258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6768 Biowin6 (MITI Non-Linear Model): 0.4241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0057 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): 9.49E-007 Pa (7.12E-009 mm Hg) Log Koa (Koawin est ): 16.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16 Octanol/air (Koa) model: 3.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.7460 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 236.4060 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.549 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.543 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.21E+004 Log Koc: 4.717 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.848 (BCF = 70.48) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 3.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.582E+011 hours (1.493E+010 days) Half-Life from Model Lake : 3.908E+012 hours (1.628E+011 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 2.85e-006 1.05 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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