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3,4-Dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CCNC(=O)c1c(c2c(s1)cccc2Cl)Cl
InChI=1S/C11H9Cl2NOS/c1-2-14-11(15)10-9(13)8-6(12)4-3-5-7(8)16-10/h3-5H,2H2,1H3,(H,14,15)
NHAFVRUJVWXNSZ-UHFFFAOYSA-N
CSID:1046298, http://www.chemspider.com/Chemical-Structure.1046298.html (accessed 00:58, Apr 25, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.55 (Adapted Stein & Brown method) Melting Pt (deg C): 180.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-006 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): 6.901 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.762E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -8.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4623 Biowin2 (Non-Linear Model) : 0.0976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1259 (months ) Biowin4 (Primary Survey Model) : 3.3269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1100 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8762 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 12.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 0.305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3161 E-12 cm3/molecule-sec Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2319 Log Koc: 3.365 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 = 2.365 (BCF = 231.6) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 1.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.157E+006 hours (2.149E+005 days) Half-Life from Model Lake : 5.625E+007 hours (2.344E+006 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.00155 19.3 1000 Water 8.53 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.44 1.3e+004 0 Persistence Time: 2.91e+003 hr
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