Try beta.chemspider
Methyl {4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}carbamate
Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NC(=O)OC)C
InChI=1S/C13H15N3O5S/c1-8-9(2)15-21-12(8)16-22(18,19)11-6-4-10(5-7-11)14-13(17)20-3/h4-7,16H,1-3H3,(H,14,17)
LBFSRAWWWBGQRB-UHFFFAOYSA-N
CSID:661934, http://www.chemspider.com/Chemical-Structure.661934.html (accessed 16:48, Jun 1, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.10 (Adapted Stein & Brown method) Melting Pt (deg C): 191.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-009 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 303.5 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.916E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7815 Biowin2 (Non-Linear Model) : 0.6347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2838 (weeks-months) Biowin4 (Primary Survey Model) : 3.4349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1830 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3688 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): 5.19E-005 Pa (3.89E-007 mm Hg) Log Koa (Koawin est ): 14.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0578 Octanol/air (Koa) model: 25.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.676 Mackay model : 0.822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1449 E-12 cm3/molecule-sec Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2597 Log Koc: 3.414 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-003 L/mol-sec Kb Half-Life at pH 8: 19.952 years Kb Half-Life at pH 7: 199.523 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.614 (BCF = 4.114) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.728E+010 hours (3.637E+009 days) Half-Life from Model Lake : 9.521E+011 hours (3.967E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 5.05e-007 13.4 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight