- Double-bond stereo
(2E)-3-(2,4-Dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)acrylamide
Cc1ccc(c(c1)NC(=O)/C=C/c2ccc(cc2OC)OC)OC
InChI=1S/C19H21NO4/c1-13-5-9-17(23-3)16(11-13)20-19(21)10-7-14-6-8-15(22-2)12-18(14)24-4/h5-12H,1-4H3,(H,20,21)/b10-7+
MSELCGSZNIVJNU-JXMROGBWSA-N
CSID:640244, http://www.chemspider.com/Chemical-Structure.640244.html (accessed 15:34, Apr 19, 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): 487.83 (Adapted Stein & Brown method) Melting Pt (deg C): 206.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-010 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 12.61 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.248E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -11.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2522 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1723 (months ) Biowin4 (Primary Survey Model) : 3.7437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5549 Biowin6 (MITI Non-Linear Model): 0.2833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5279 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): 7.43E-006 Pa (5.57E-008 mm Hg) Log Koa (Koawin est ): 15.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.404 Octanol/air (Koa) model: 368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3648 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.0248 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.570 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): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7926 Log Koc: 3.899 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 = 1.849 (BCF = 70.61) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 3.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.181E+010 hours (1.326E+009 days) Half-Life from Model Lake : 3.47E+011 hours (1.446E+010 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 3.71e-006 1.11 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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