- Double-bond stereo
(2E)-3-[3-(Trifluoromethyl)phenyl]acrylamide
c1cc(cc(c1)C(F)(F)F)/C=C/C(=O)N
InChI=1S/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/b5-4+
VETMUDCRMKPGOI-SNAWJCMRSA-N
CSID:764019, http://www.chemspider.com/Chemical-Structure.764019.html (accessed 23:22, Apr 19, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.14 (Adapted Stein & Brown method) Melting Pt (deg C): 108.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000457 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): 1092 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 423.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -7.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3348 Biowin2 (Non-Linear Model) : 0.0463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1565 (months ) Biowin4 (Primary Survey Model) : 3.4683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2960 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2606 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): 0.0609 Pa (0.000457 mm Hg) Log Koa (Koawin est ): 8.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E-005 Octanol/air (Koa) model: 0.000157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00178 Mackay model : 0.00392 Octanol/air (Koa) model: 0.0124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1085 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.7685 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.383 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.637 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): 0.00285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3001 Log Koc: 3.477 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 = 0.674 (BCF = 4.724) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 2.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.734E+005 hours (1.556E+004 days) Half-Life from Model Lake : 4.074E+006 hours (1.697E+005 days) Removal In Wastewater Treatment: Total removal: 2.09 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 0.0178 8.58 1000 Water 28.5 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight