Try beta.chemspider
- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamide
c1ccnc(c1)NC(=O)/C=C/c2ccc3c(c2)OCO3
InChI=1S/C15H12N2O3/c18-15(17-14-3-1-2-8-16-14)7-5-11-4-6-12-13(9-11)20-10-19-12/h1-9H,10H2,(H,16,17,18)/b7-5+
XYWGDKKTDJPSGC-FNORWQNLSA-N
CSID:649383, http://www.chemspider.com/Chemical-Structure.649383.html (accessed 23:37, Apr 25, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.12 (Adapted Stein & Brown method) Melting Pt (deg C): 192.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-007 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): 132.2 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.522E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -14.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9392 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2217 (months ) Biowin4 (Primary Survey Model) : 3.8016 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4873 Biowin6 (MITI Non-Linear Model): 0.2664 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3302 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 16.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 8.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.5105 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.1705 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.558 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): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 922.6 Log Koc: 2.965 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 = 1.239 (BCF = 17.33) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.32E+012 hours (1.8E+011 days) Half-Life from Model Lake : 4.712E+013 hours (1.963E+012 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 5.69e-009 4.48 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.38e+003 hr
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