- Double-bond stereo
(2E)-N,N-Diallyl-3-(4-fluorophenyl)acrylamide
C=CCN(CC=C)C(=O)/C=C/c1ccc(cc1)F
InChI=1S/C15H16FNO/c1-3-11-17(12-4-2)15(18)10-7-13-5-8-14(16)9-6-13/h3-10H,1-2,11-12H2/b10-7+
BWQUIJPMFRGLAE-JXMROGBWSA-N
CSID:1773492, http://www.chemspider.com/Chemical-Structure.1773492.html (accessed 00:41, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.82 (Adapted Stein & Brown method) Melting Pt (deg C): 102.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-005 (Modified Grain method) Subcooled liquid VP: 0.000166 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): 31.92 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.942E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -6.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0309 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1959 (months ) Biowin4 (Primary Survey Model) : 3.7127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3076 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6497 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): 0.0221 Pa (0.000166 mm Hg) Log Koa (Koawin est ): 10.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000136 Octanol/air (Koa) model: 0.00575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00487 Mackay model : 0.0107 Octanol/air (Koa) model: 0.315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2951 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.9551 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.284 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.450000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.500000 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.972 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.112 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.489E+004 Log Koc: 4.173 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 = 1.911 (BCF = 81.47) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 2.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.582E+005 hours (1.492E+004 days) Half-Life from Model Lake : 3.908E+006 hours (1.628E+005 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0103 1.98 1000 Water 10.4 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.676 1.3e+004 0 Persistence Time: 2.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight