Try beta.chemspider
2-{4-[(2,5-Dichlorophenyl)sulfonyl]-1-piperazinyl}-N-isopropylacetamide
CC(C)NC(=O)CN1CCN(CC1)S(=O)(=O)C1C=C(Cl)C=CC=1Cl
InChI=1S/C15H21Cl2N3O3S/c1-11(2)18-15(21)10-19-5-7-20(8-6-19)24(22,23)14-9-12(16)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,21)
OJPYGFHJILTWPT-UHFFFAOYSA-N
CSID:5166307, http://www.chemspider.com/Chemical-Structure.5166307.html (accessed 12:32, May 11, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.42 (Adapted Stein & Brown method) Melting Pt (deg C): 229.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-011 (Modified Grain method) Subcooled liquid VP: 3.45E-009 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): 117.1 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6791.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.792E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -12.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.509 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) : -0.3037 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6765 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): 4.6E-007 Pa (3.45E-009 mm Hg) Log Koa (Koawin est ): 14.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52 Octanol/air (Koa) model: 79.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1249 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.319E+004 Log Koc: 4.120 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 = 0.610 (BCF = 4.073) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 3.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.06E+011 hours (1.275E+010 days) Half-Life from Model Lake : 3.338E+012 hours (1.391E+011 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 8.6e-006 1.99 1000 Water 31.9 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 2.35e+003 hr
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