Try beta.chemspider
2-({4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}carbamoyl)benzoic acid
Cc1ccnc(n1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccccc3C(=O)O
InChI=1S/C19H16N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-11H,1H3,(H,22,24)(H,25,26)(H,20,21,23)
JTNZZBSGCMKTHT-UHFFFAOYSA-N
CSID:930345, http://www.chemspider.com/Chemical-Structure.930345.html (accessed 01:50, May 14, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.45 (Adapted Stein & Brown method) Melting Pt (deg C): 292.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-015 (Modified Grain method) Subcooled liquid VP: 9.66E-013 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): 43.56 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -16.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9929 Biowin2 (Non-Linear Model) : 0.9450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2466 (months ) Biowin4 (Primary Survey Model) : 3.3974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1124 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7923 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): 1.29E-010 Pa (9.66E-013 mm Hg) Log Koa (Koawin est ): 18.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+004 Octanol/air (Koa) model: 3.12E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9317 E-12 cm3/molecule-sec Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 221.8 Log Koc: 2.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 2.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.261E+014 hours (2.192E+013 days) Half-Life from Model Lake : 5.739E+015 hours (2.391E+014 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 3.12e-005 15.2 1000 Water 21.7 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.96e+003 hr
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