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- Double-bond stereo
(2E)-N-[4-(4-Butyryl-1-piperazinyl)phenyl]-3-(4-chloro-3-nitrophenyl)acrylamide
CCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)/C=C/c3ccc(c(c3)[N+](=O)[O-])Cl
InChI=1S/C23H25ClN4O4/c1-2-3-23(30)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-22(29)11-5-17-4-10-20(24)21(16-17)28(31)32/h4-11,16H,2-3,12-15H2,1H3,(H,25,29)/b11-5+
WGKPNXQQVMTATM-VZUCSPMQSA-N
CSID:4740444, http://www.chemspider.com/Chemical-Structure.4740444.html (accessed 17:43, May 16, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.22 (Adapted Stein & Brown method) Melting Pt (deg C): 282.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-015 (Modified Grain method) Subcooled liquid VP: 3.75E-012 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): 0.3331 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.638E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -15.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2576 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4500 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4122 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3136 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): 5E-010 Pa (3.75E-012 mm Hg) Log Koa (Koawin est ): 19.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+003 Octanol/air (Koa) model: 4.36E+006 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 = 270.1999 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 272.8599 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.502 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.224 Min (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 = 785.828 Min (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 : 1.847E+005 Log Koc: 5.267 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 = 2.200 (BCF = 158.6) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+014 hours (6.43E+012 days) Half-Life from Model Lake : 1.683E+015 hours (7.014E+013 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 6.72e-006 0.917 1000 Water 4.32 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.996 3.89e+004 0 Persistence Time: 7.9e+003 hr
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