Try beta.chemspider
- Double-bond stereo
2-{[(2E)-3-(4-Chloro-3-nitrophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1cc(c(cc1/C=C/C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)[N+](=O)[O-])Cl
InChI=1S/C18H16ClN3O4S/c19-12-7-5-10(9-13(12)22(25)26)6-8-15(23)21-18-16(17(20)24)11-3-1-2-4-14(11)27-18/h5-9H,1-4H2,(H2,20,24)(H,21,23)/b8-6+
CDJPTINILZTWBV-SOFGYWHQSA-N
CSID:1111402, http://www.chemspider.com/Chemical-Structure.1111402.html (accessed 01:44, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.62 (Adapted Stein & Brown method) Melting Pt (deg C): 282.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-015 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.3795 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.303E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -14.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5965 Biowin2 (Non-Linear Model) : 0.3226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6680 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4584 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8329 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): 4.88E-010 Pa (3.66E-012 mm Hg) Log Koa (Koawin est ): 18.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15E+003 Octanol/air (Koa) model: 5.05E+005 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 = 226.8637 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 229.5237 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.559 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 : 1.104E+004 Log Koc: 4.043 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 = 2.438 (BCF = 274.2) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.248E+012 hours (3.437E+011 days) Half-Life from Model Lake : 8.998E+013 hours (3.749E+012 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.000116 1.08 1000 Water 4 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.12 3.89e+004 0 Persistence Time: 8.11e+003 hr
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