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N-(2,3-Dichlorophenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide
CCN1CCN(CC1)C(=O)CN(c2cccc(c2Cl)Cl)S(=O)(=O)C
InChI=1S/C15H21Cl2N3O3S/c1-3-18-7-9-19(10-8-18)14(21)11-20(24(2,22)23)13-6-4-5-12(16)15(13)17/h4-6H,3,7-11H2,1-2H3
YSFFPEFRBNHCHO-UHFFFAOYSA-N
CSID:929976, http://www.chemspider.com/Chemical-Structure.929976.html (accessed 07:29, Jun 18, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.55 (Adapted Stein & Brown method) Melting Pt (deg C): 211.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-010 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 99.68 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.603E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -11.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1999 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6056 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2036 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4847 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): 3.99E-006 Pa (2.99E-008 mm Hg) Log Koa (Koawin est ): 13.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.753 Octanol/air (Koa) model: 4.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7675 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2312 Log Koc: 3.364 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 = 0.673 (BCF = 4.708) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 7.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.575E+010 hours (6.564E+008 days) Half-Life from Model Lake : 1.719E+011 hours (7.161E+009 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.71e-005 1.96 1000 Water 29.6 4.32e+003 1000 Soil 70.3 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.5e+003 hr
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