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- Double-bond stereo
(2E)-3-(4-Fluorophenyl)-N,N-diisobutylacrylamide
CC(C)CN(CC(C)C)C(=O)/C=C/c1ccc(cc1)F
InChI=1S/C17H24FNO/c1-13(2)11-19(12-14(3)4)17(20)10-7-15-5-8-16(18)9-6-15/h5-10,13-14H,11-12H2,1-4H3/b10-7+
ZROHMLSRLBMHED-JXMROGBWSA-N
CSID:1255078, http://www.chemspider.com/Chemical-Structure.1255078.html (accessed 01:19, Apr 26, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.77 (Adapted Stein & Brown method) Melting Pt (deg C): 110.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-005 (Modified Grain method) Subcooled liquid VP: 9.11E-005 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): 2.386 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.989E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -6.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0156 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1250 (months ) Biowin4 (Primary Survey Model) : 3.6664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0753 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8586 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): 0.0121 Pa (9.11E-005 mm Hg) Log Koa (Koawin est ): 10.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000247 Octanol/air (Koa) model: 0.0233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00884 Mackay model : 0.0194 Octanol/air (Koa) model: 0.651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8981 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.5581 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.473 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.353 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): 0.0141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.559E+004 Log Koc: 4.551 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 = 2.764 (BCF = 581) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 8.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199E+005 hours (4998 days) Half-Life from Model Lake : 1.309E+006 hours (5.453E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0266 4.16 1000 Water 8.75 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 8.64 1.3e+004 0 Persistence Time: 2.62e+003 hr
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