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N-(4-Bromo-2-fluorophenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide
CC(C)(C)c1ccc(cc1)C=CC(=O)Nc2ccc(cc2F)Br
InChI=1S/C19H19BrFNO/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)22-17-10-9-15(20)12-16(17)21/h4-12H,1-3H3,(H,22,23)
OIDSDFVITXKIKM-UHFFFAOYSA-N
CSID:2206737, http://www.chemspider.com/Chemical-Structure.2206737.html (accessed 19:12, Jul 9, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.12 (Adapted Stein & Brown method) Melting Pt (deg C): 197.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-009 (Modified Grain method) Subcooled liquid VP: 1.74E-007 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): 0.08281 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.578E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -8.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3257 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5584 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0423 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1198 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): 2.32E-005 Pa (1.74E-007 mm Hg) Log Koa (Koawin est ): 13.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4074 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.0674 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.518 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.131 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): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.66E+004 Log Koc: 4.753 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 = 3.550 (BCF = 3552) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.49E+006 hours (2.704E+005 days) Half-Life from Model Lake : 7.08E+007 hours (2.95E+006 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00155 6.72 1000 Water 1.96 4.32e+003 1000 Soil 69.9 8.64e+003 1000 Sediment 28.1 3.89e+004 0 Persistence Time: 1.1e+004 hr
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