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- Double-bond stereo
(2E)-2-Cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentafluorophenyl)acrylamide
c1cc2c(cc1NC(=O)/C(=C/c3c(c(c(c(c3F)F)F)F)F)/C#N)OCCO2
InChI=1S/C18H9F5N2O3/c19-13-10(14(20)16(22)17(23)15(13)21)5-8(7-24)18(26)25-9-1-2-11-12(6-9)28-4-3-27-11/h1-2,5-6H,3-4H2,(H,25,26)/b8-5+
ZBUZVJWDRPFMAF-VMPITWQZSA-N
CSID:12598035, http://www.chemspider.com/Chemical-Structure.12598035.html (accessed 22:26, Jun 5, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.97 (Adapted Stein & Brown method) Melting Pt (deg C): 215.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.2819 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.366E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.7101 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.0359 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2792 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0244 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 17.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 1.53E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.8820 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+004 Log Koc: 4.114 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 = 2.721 (BCF = 525.9) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+012 hours (4.497E+010 days) Half-Life from Model Lake : 1.177E+013 hours (4.905E+011 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 1.14e-007 1.17 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.78 3.89e+004 0 Persistence Time: 8.51e+003 hr
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