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- Double-bond stereo
(2E)-3-[4-(1-Azepanylsulfonyl)phenyl]-N-[1-(4-fluorophenyl)ethyl]acrylamide
CC(c1ccc(cc1)F)NC(=O)/C=C/c2ccc(cc2)S(=O)(=O)N3CCCCCC3
InChI=1S/C23H27FN2O3S/c1-18(20-9-11-21(24)12-10-20)25-23(27)15-8-19-6-13-22(14-7-19)30(28,29)26-16-4-2-3-5-17-26/h6-15,18H,2-5,16-17H2,1H3,(H,25,27)/b15-8+
AVIPCWDPAZPRGE-OVCLIPMQSA-N
CSID:4846079, http://www.chemspider.com/Chemical-Structure.4846079.html (accessed 18:55, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.79 (Adapted Stein & Brown method) Melting Pt (deg C): 256.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-010 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): 0.2727 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.648E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0573 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7866 (months ) Biowin4 (Primary Survey Model) : 3.4455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2376 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4088 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 16.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 5.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7126 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.3726 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.015 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.934 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.493E+006 Log Koc: 6.174 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 = 2.780 (BCF = 603) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 3.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.24E+010 hours (1.35E+009 days) Half-Life from Model Lake : 3.534E+011 hours (1.473E+010 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.00231 3.49 1000 Water 7.74 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.01 1.3e+004 0 Persistence Time: 3.05e+003 hr
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