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Methyl {2-[2-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]ethyl}carbamate
COc1cc(c(cc1OC)S(=O)(=O)NC2CC2)CCNC(=O)OC
InChI=1S/C15H22N2O6S/c1-21-12-8-10(6-7-16-15(18)23-3)14(9-13(12)22-2)24(19,20)17-11-4-5-11/h8-9,11,17H,4-7H2,1-3H3,(H,16,18)
FIBDAXQEPUPOLO-UHFFFAOYSA-N
CSID:4458795, http://www.chemspider.com/Chemical-Structure.4458795.html (accessed 20:07, Apr 29, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.76 (Adapted Stein & Brown method) Melting Pt (deg C): 198.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-009 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 325.2 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.654E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -12.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9749 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1693 (months ) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0561 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4662 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): 2.24E-005 Pa (1.68E-007 mm Hg) Log Koa (Koawin est ): 14.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.134 Octanol/air (Koa) model: 37.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.829 Mackay model : 0.915 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2613 E-12 cm3/molecule-sec Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 339.7 Log Koc: 2.531 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.528E-006 L/mol-sec Kb Half-Life at pH 8: 2917.373 years Kb Half-Life at pH 7: 2.917E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.408 (BCF = 2.559) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 4.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.542E+011 hours (1.059E+010 days) Half-Life from Model Lake : 2.773E+012 hours (1.156E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.24e-007 10.2 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.46e+003 hr
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