Methyl 5-(dimethylsulfamoyl)-2-furoate
CN(C)S(=O)(=O)c1ccc(o1)C(=O)OC
InChI=1S/C8H11NO5S/c1-9(2)15(11,12)7-5-4-6(14-7)8(10)13-3/h4-5H,1-3H3
NKOJCSDGPVVGJD-UHFFFAOYSA-N
CSID:648404, http://www.chemspider.com/Chemical-Structure.648404.html (accessed 12:21, Mar 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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.82 (Adapted Stein & Brown method) Melting Pt (deg C): 110.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-005 (Modified Grain method) Subcooled liquid VP: 0.000354 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): 2.897e+004 log Kow used: 0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.487E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -6.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8107 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8239 (weeks ) Biowin4 (Primary Survey Model) : 3.7402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3797 Biowin6 (MITI Non-Linear Model): 0.1880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5784 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): 0.0472 Pa (0.000354 mm Hg) Log Koa (Koawin est ): 6.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E-005 Octanol/air (Koa) model: 4.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00229 Mackay model : 0.00506 Octanol/air (Koa) model: 3.67E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5291 E-12 cm3/molecule-sec Half-Life = 1.935 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.65 Log Koc: 1.830 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.00 (estimated) Volatilization from Water: Henry LC: 1.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.826E+004 hours (2844 days) Half-Life from Model Lake : 7.448E+005 hours (3.103E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.288 46.4 1000 Water 39.1 360 1000 Soil 60.6 720 1000 Sediment 0.0721 3.24e+003 0 Persistence Time: 556 hr
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