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- Double-bond stereo
4-(2-Methyl-2-propanyl)-N-{4-[(2E)-3-(2-thienyl)-2-propenoyl]phenyl}benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)/C=C/c3cccs3
InChI=1S/C24H23NO2S/c1-24(2,3)19-10-6-18(7-11-19)23(27)25-20-12-8-17(9-13-20)22(26)15-14-21-5-4-16-28-21/h4-16H,1-3H3,(H,25,27)/b15-14+
AUWAYXIYSJPUEO-CCEZHUSRSA-N
CSID:4686993, http://www.chemspider.com/Chemical-Structure.4686993.html (accessed 04:40, Jun 1, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.23 (Adapted Stein & Brown method) Melting Pt (deg C): 242.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-012 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 0.02221 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.369E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -11.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5952 Biowin2 (Non-Linear Model) : 0.1184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0496 (months ) Biowin4 (Primary Survey Model) : 3.3155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0307 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8934 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): 8.35E-008 Pa (6.26E-010 mm Hg) Log Koa (Koawin est ): 17.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.9 Octanol/air (Koa) model: 1E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4363 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.0963 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.725 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.048E+004 Log Koc: 4.484 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 = 3.152 (BCF = 1421) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 7.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.568E+010 hours (6.533E+008 days) Half-Life from Model Lake : 1.71E+011 hours (7.127E+009 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.000426 4.73 1000 Water 2.2 1.44e+003 1000 Soil 48.9 2.88e+003 1000 Sediment 48.9 1.3e+004 0 Persistence Time: 5.35e+003 hr
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