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N-(5-Chloro-2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide
COc1ccc(cc1NC(=O)N2CCN(CC2)S(=O)(=O)C)Cl
InChI=1S/C13H18ClN3O4S/c1-21-12-4-3-10(14)9-11(12)15-13(18)16-5-7-17(8-6-16)22(2,19)20/h3-4,9H,5-8H2,1-2H3,(H,15,18)
JBKPUSAXDYAENI-UHFFFAOYSA-N
CSID:1648818, http://www.chemspider.com/Chemical-Structure.1648818.html (accessed 22:14, Apr 28, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.86 (Adapted Stein & Brown method) Melting Pt (deg C): 211.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-010 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 537.4 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3531.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.955E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -12.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5314 Biowin2 (Non-Linear Model) : 0.1548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1658 (months ) Biowin4 (Primary Survey Model) : 3.2577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0168 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3137 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): 4.4E-006 Pa (3.3E-008 mm Hg) Log Koa (Koawin est ): 14.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.682 Octanol/air (Koa) model: 31.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6361 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.8 Log Koc: 2.365 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 = 0.269 (BCF = 1.859) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 3.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.174E+011 hours (1.323E+010 days) Half-Life from Model Lake : 3.463E+012 hours (1.443E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.31e-006 4.31 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
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