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2-Methyl-2-propanyl 4-[(4-aminophenyl)sulfonyl]-1-piperazinecarboxylate
O=S(=O)(c1ccc(N)cc1)N2CCN(C(=O)OC(C)(C)C)CC2
InChI=1S/C15H23N3O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
DHRKPOXBSFDUFA-UHFFFAOYSA-N
CSID:8792574, http://www.chemspider.com/Chemical-Structure.8792574.html (accessed 01:50, Apr 27, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.94 (Adapted Stein & Brown method) Melting Pt (deg C): 196.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-009 (Modified Grain method) Subcooled liquid VP: 1.97E-007 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): 441.2 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2611.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.126E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -12.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2469 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0509 (months ) Biowin4 (Primary Survey Model) : 3.2869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3241 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8765 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): 2.63E-005 Pa (1.97E-007 mm Hg) Log Koa (Koawin est ): 14.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 59.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.805 Mackay model : 0.901 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8166 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1141 Log Koc: 3.057 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.381 (BCF = 2.405) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 2.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.243E+011 hours (1.768E+010 days) Half-Life from Model Lake : 4.628E+012 hours (1.928E+011 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.67e-007 3.96 1000 Water 36.7 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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