- Double-bond stereo
(2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)acrylamide
COc1ccc(cc1OC)/C=C/C(=O)Nc2cc(c(cc2OC)Cl)OC
InChI=1S/C19H20ClNO5/c1-23-15-7-5-12(9-18(15)26-4)6-8-19(22)21-14-11-16(24-2)13(20)10-17(14)25-3/h5-11H,1-4H3,(H,21,22)/b8-6+
RHXAKQFAYNJOPN-SOFGYWHQSA-N
CSID:998520, http://www.chemspider.com/Chemical-Structure.998520.html (accessed 13:39, Mar 29, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.58 (Adapted Stein & Brown method) Melting Pt (deg C): 221.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-011 (Modified Grain method) Subcooled liquid VP: 9.27E-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): 12.16 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.021E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1230 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8709 (months ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5569 Biowin6 (MITI Non-Linear Model): 0.1559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3645 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): 1.24E-006 Pa (9.27E-009 mm Hg) Log Koa (Koawin est ): 16.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43 Octanol/air (Koa) model: 4.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.3637 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 162.0237 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.792 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.532E+004 Log Koc: 4.403 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 = 1.588 (BCF = 38.73) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.622E+011 hours (3.592E+010 days) Half-Life from Model Lake : 9.405E+012 hours (3.919E+011 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 9.48e-007 1.52 1000 Water 10.9 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.253 1.3e+004 0 Persistence Time: 2.67e+003 hr
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