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- Double-bond stereo
(2E)-N-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)acrylamide
c1cc(ccc1/C=C/C(=O)Nc2ccc3c(c2)OCO3)F
InChI=1S/C16H12FNO3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-3+
WELNOBSMQMZFAY-FPYGCLRLSA-N
CSID:758538, http://www.chemspider.com/Chemical-Structure.758538.html (accessed 23:06, Jun 15, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.59 (Adapted Stein & Brown method) Melting Pt (deg C): 186.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-008 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 987.2 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.171E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -9.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6828 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0903 (months ) Biowin4 (Primary Survey Model) : 3.6356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0939 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1156 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): 8.92E-005 Pa (6.69E-007 mm Hg) Log Koa (Koawin est ): 10.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0336 Octanol/air (Koa) model: 0.0106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.548 Mackay model : 0.729 Octanol/air (Koa) model: 0.459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.4018 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 249.0618 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.235000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.411 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.775 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 233.2 Log Koc: 2.368 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 = 0.364 (BCF = 2.312) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.271E+007 hours (3.03E+006 days) Half-Life from Model Lake : 7.932E+008 hours (3.305E+007 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000344 0.843 1000 Water 37.2 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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