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- Double-bond stereo
2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)/C=C/c3ccc4c(c3)OCO4)C1
InChI=1S/C24H28N2O4S/c1-4-24(2,3)15-7-8-16-19(12-15)31-23(21(16)22(25)28)26-20(27)10-6-14-5-9-17-18(11-14)30-13-29-17/h5-6,9-11,15H,4,7-8,12-13H2,1-3H3,(H2,25,28)(H,26,27)/b10-6+
YPRUJQAKQPGJSV-UXBLZVDNSA-N
CSID:4659810, http://www.chemspider.com/Chemical-Structure.4659810.html (accessed 01:49, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.38 (Adapted Stein & Brown method) Melting Pt (deg C): 285.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-015 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 1.421 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1066.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.379E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0795 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8877 (months ) Biowin4 (Primary Survey Model) : 3.4501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1018 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1693 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): 3.44E-010 Pa (2.58E-012 mm Hg) Log Koa (Koawin est ): 13.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72E+003 Octanol/air (Koa) model: 2.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 349.3953 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.041 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.928750 E-17 cm3/molecule-sec Half-Life = 0.089 Days (at 7E11 mol/cm3) Half-Life = 2.127 Hrs 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 : 6496 Log Koc: 3.813 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 = 2.077 (BCF = 119.4) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 9.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.339E+008 hours (5.578E+006 days) Half-Life from Model Lake : 1.46E+009 hours (6.085E+007 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0156 0.546 1000 Water 14.1 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 1.63e+003 hr
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