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- Double-bond stereo
Ethyl (2E)-2-cyano-3-{4-methoxy-3-[(2,2,3,3-tetrafluoropropoxy)methyl]phenyl}acrylate
CCOC(=O)/C(=C/c1ccc(c(c1)COCC(C(F)F)(F)F)OC)/C#N
InChI=1S/C17H17F4NO4/c1-3-26-15(23)12(8-22)6-11-4-5-14(24-2)13(7-11)9-25-10-17(20,21)16(18)19/h4-7,16H,3,9-10H2,1-2H3/b12-6+
LDEOFEYXXGAOCY-WUXMJOGZSA-N
CSID:5017932, http://www.chemspider.com/Chemical-Structure.5017932.html (accessed 00:07, Jul 6, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.33 (Adapted Stein & Brown method) Melting Pt (deg C): 139.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-007 (Modified Grain method) Subcooled liquid VP: 9.65E-006 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): 0.6429 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -7.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6507 Biowin2 (Non-Linear Model) : 0.9706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1487 (months ) Biowin4 (Primary Survey Model) : 3.3839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3689 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0457 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): 0.00129 Pa (9.65E-006 mm Hg) Log Koa (Koawin est ): 12.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 0.343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0777 Mackay model : 0.157 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7919 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.914 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): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1569 Log Koc: 3.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.514 (BCF = 326.8) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.379E+006 hours (1.825E+005 days) Half-Life from Model Lake : 4.778E+007 hours (1.991E+006 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0013 7.6 1000 Water 8.29 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.76 1.3e+004 0 Persistence Time: 2.95e+003 hr
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