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2,3-Dichloro-N-cyclopropyl-4-(ethylsulfonyl)benzamide
CCS(=O)(=O)c1ccc(c(c1Cl)Cl)C(=O)NC2CC2
InChI=1S/C12H13Cl2NO3S/c1-2-19(17,18)9-6-5-8(10(13)11(9)14)12(16)15-7-3-4-7/h5-7H,2-4H2,1H3,(H,15,16)
YLGRLGJFIILJQM-UHFFFAOYSA-N
CSID:1230177, http://www.chemspider.com/Chemical-Structure.1230177.html (accessed 17:17, Aug 7, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.92 (Adapted Stein & Brown method) Melting Pt (deg C): 200.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-007 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): 89.41 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 471.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.298E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -10.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4395 Biowin2 (Non-Linear Model) : 0.0518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0197 (months ) Biowin4 (Primary Survey Model) : 3.2576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0107 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9814 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 12.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 2.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3277 E-12 cm3/molecule-sec Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 209 Log Koc: 2.320 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 = 1.110 (BCF = 12.87) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 6.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+009 hours (6.864E+007 days) Half-Life from Model Lake : 1.797E+010 hours (7.488E+008 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 4.08e-005 19.3 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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