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Ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)S(=O)(=O)c2c(noc2C)C
InChI=1S/C12H19N3O5S/c1-4-19-12(16)14-5-7-15(8-6-14)21(17,18)11-9(2)13-20-10(11)3/h4-8H2,1-3H3
LHLPMRSMWPDEBG-UHFFFAOYSA-N
CSID:2918647, http://www.chemspider.com/Chemical-Structure.2918647.html (accessed 13:01, May 4, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.24 (Adapted Stein & Brown method) Melting Pt (deg C): 175.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.35E-008 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 2152 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7037.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.426E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -11.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7853 Biowin2 (Non-Linear Model) : 0.6606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3014 (weeks-months) Biowin4 (Primary Survey Model) : 3.4464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0638 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4411 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 12.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 0.673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3228 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2832 Log Koc: 3.452 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 5.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+010 hours (8.278E+008 days) Half-Life from Model Lake : 2.167E+011 hours (9.03E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 9.79e-007 4.64 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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