Try beta.chemspider
- Double-bond stereo
2-{[(2E)-3-(4-Fluorophenyl)-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/c3ccc(cc3)F)C1
InChI=1S/C23H27FN2O2S/c1-4-23(2,3)15-8-11-17-18(13-15)29-22(20(17)21(25)28)26-19(27)12-7-14-5-9-16(24)10-6-14/h5-7,9-10,12,15H,4,8,11,13H2,1-3H3,(H2,25,28)(H,26,27)/b12-7+
VNONTKBDSDVMQH-KPKJPENVSA-N
CSID:4713607, http://www.chemspider.com/Chemical-Structure.4713607.html (accessed 00:06, Apr 29, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.71 (Adapted Stein & Brown method) Melting Pt (deg C): 264.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-014 (Modified Grain method) Subcooled liquid VP: 3.87E-011 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): 0.1034 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.869E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -8.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0234 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5556 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0153 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6960 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): 5.16E-009 Pa (3.87E-011 mm Hg) Log Koa (Koawin est ): 13.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 581 Octanol/air (Koa) model: 24.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.3427 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 156.0027 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.618750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.668750 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.191 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.845 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 : 9.729E+005 Log Koc: 5.988 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 = 3.250 (BCF = 1779) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 3.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.601E+007 hours (1.501E+006 days) Half-Life from Model Lake : 3.929E+008 hours (1.637E+007 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.00812 1.1 1000 Water 3.92 4.32e+003 1000 Soil 70.8 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 6.1e+003 hr
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