Try beta.chemspider
N-[2-(1,3-Benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)acrylamide
COc1ccc(cc1OC)C=CC(=O)NCCc2ccc3c(c2)OCO3
InChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)
RLWJIETUBNSFMD-UHFFFAOYSA-N
CSID:17007160, http://www.chemspider.com/Chemical-Structure.17007160.html (accessed 01:38, Apr 27, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.45 (Adapted Stein & Brown method) Melting Pt (deg C): 216.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-010 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 175.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.358E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8911 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0995 (months ) Biowin4 (Primary Survey Model) : 3.6921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4416 Biowin6 (MITI Non-Linear Model): 0.1600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5496 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): 2.37E-006 Pa (1.78E-008 mm Hg) Log Koa (Koawin est ): 15.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 1.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4340 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.0940 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.330 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6356 Log Koc: 3.803 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 = 0.661 (BCF = 4.579) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.554E+012 hours (2.314E+011 days) Half-Life from Model Lake : 6.059E+013 hours (2.525E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.16e-007 4.12 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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