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4-[(Methylsulfonyl)amino]-N-[(4-phenyl-2-piperazinyl)methyl]benzamide
CS(=O)(=O)Nc1ccc(cc1)C(=O)NCC2CN(CCN2)c3ccccc3
InChI=1S/C19H24N4O3S/c1-27(25,26)22-16-9-7-15(8-10-16)19(24)21-13-17-14-23(12-11-20-17)18-5-3-2-4-6-18/h2-10,17,20,22H,11-14H2,1H3,(H,21,24)
GIUNEOHGDSNUIQ-UHFFFAOYSA-N
CSID:116478, http://www.chemspider.com/Chemical-Structure.116478.html (accessed 16:45, Apr 25, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.05 (Adapted Stein & Brown method) Melting Pt (deg C): 259.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method) Subcooled liquid VP: 6.92E-011 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): 178.6 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.381E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -17.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8494 Biowin2 (Non-Linear Model) : 0.7047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0781 (months ) Biowin4 (Primary Survey Model) : 3.2528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1731 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6442 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): 9.23E-009 Pa (6.92E-011 mm Hg) Log Koa (Koawin est ): 18.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 325 Octanol/air (Koa) model: 9.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.0602 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.137 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9707 Log Koc: 3.987 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 = 0.477 (BCF = 2.999) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 2.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.367E+015 hours (2.236E+014 days) Half-Life from Model Lake : 5.855E+016 hours (2.44E+015 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.43e-008 0.804 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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