Methyl 2-{[(4-methyl-2-pyrimidinyl)carbamoyl]sulfamoyl}benzoate
O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC
InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)
VGBNSONMEGTIDX-UHFFFAOYSA-N
CSID:8721175, http://www.chemspider.com/Chemical-Structure.8721175.html (accessed 21:28, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.54 (Adapted Stein & Brown method) Melting Pt (deg C): 227.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 4.08E-009 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): 621.3 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.018E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -10.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8096 Biowin2 (Non-Linear Model) : 0.9365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4903 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1048 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0160 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): 5.44E-007 Pa (4.08E-009 mm Hg) Log Koa (Koawin est ): 12.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51 Octanol/air (Koa) model: 0.264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6237 E-12 cm3/molecule-sec Half-Life = 0.731 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.777 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.56 Log Koc: 1.775 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.199 (BCF = 1.58) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 3.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.252E+009 hours (1.355E+008 days) Half-Life from Model Lake : 3.548E+010 hours (1.478E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00138 17.6 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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