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1-[2-Chloro-4-(methylsulfonyl)phenyl]-3-methylpiperazine
CC1CN(CCN1)c2ccc(cc2Cl)S(=O)(=O)C
InChI=1S/C12H17ClN2O2S/c1-9-8-15(6-5-14-9)12-4-3-10(7-11(12)13)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
ALKSWEZGUJBUAN-UHFFFAOYSA-N
CSID:21328619, http://www.chemspider.com/Chemical-Structure.21328619.html (accessed 05:15, Jul 8, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.06 (Adapted Stein & Brown method) Melting Pt (deg C): 168.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-007 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 1.438e+004 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8712e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -9.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3762 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1240 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0953 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2298 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): 0.000789 Pa (5.92E-006 mm Hg) Log Koa (Koawin est ): 11.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0038 Octanol/air (Koa) model: 0.0352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.233 Octanol/air (Koa) model: 0.738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.6201 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.006 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 643.9 Log Koc: 2.809 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 = 0.206 (BCF = 1.605) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.856E+008 hours (1.607E+007 days) Half-Life from Model Lake : 4.207E+009 hours (1.753E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.08e-005 2.01 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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