Try beta.chemspider
2,4-Dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
c1cc(c(cc1Cl)Cl)C(=O)Nc2c(c3c(s2)CCCC3)C#N
InChI=1S/C16H12Cl2N2OS/c17-9-5-6-11(13(18)7-9)15(21)20-16-12(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21)
YMQBYAWVVARBBM-UHFFFAOYSA-N
CSID:2365345, http://www.chemspider.com/Chemical-Structure.2365345.html (accessed 03:15, Jul 2, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.46 (Adapted Stein & Brown method) Melting Pt (deg C): 215.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-010 (Modified Grain method) Subcooled liquid VP: 1.88E-008 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): 0.1806 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.491E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.8685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7961 (months ) Biowin4 (Primary Survey Model) : 3.0805 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0971 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3045 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): 2.51E-006 Pa (1.88E-008 mm Hg) Log Koa (Koawin est ): 14.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0033 E-12 cm3/molecule-sec Half-Life = 1.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3033 Log Koc: 3.482 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 = 3.138 (BCF = 1374) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 2.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.637E+008 hours (1.932E+007 days) Half-Life from Model Lake : 5.058E+009 hours (2.108E+008 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00063 42.8 1000 Water 6.24 1.44e+003 1000 Soil 75.5 2.88e+003 1000 Sediment 18.2 1.3e+004 0 Persistence Time: 3.48e+003 hr
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