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N-{4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-2-thiophenecarboxamide
CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3cccs3
InChI=1S/C15H14N4O3S3/c1-2-13-17-18-15(24-13)19-25(21,22)11-7-5-10(6-8-11)16-14(20)12-4-3-9-23-12/h3-9H,2H2,1H3,(H,16,20)(H,18,19)
SODVPBKZJSLVMP-UHFFFAOYSA-N
CSID:2826006, http://www.chemspider.com/Chemical-Structure.2826006.html (accessed 03:15, Jul 8, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.41 (Adapted Stein & Brown method) Melting Pt (deg C): 277.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method) Subcooled liquid VP: 7.24E-012 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): 8.274 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.465E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -15.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8246 Biowin2 (Non-Linear Model) : 0.6627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1984 (months ) Biowin4 (Primary Survey Model) : 3.4155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3326 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6012 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): 9.65E-010 Pa (7.24E-012 mm Hg) Log Koa (Koawin est ): 18.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+003 Octanol/air (Koa) model: 5.52E+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 = 13.1433 E-12 cm3/molecule-sec Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.766 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 : 1409 Log Koc: 3.149 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 = 1.646 (BCF = 44.31) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.532E+013 hours (3.972E+012 days) Half-Life from Model Lake : 1.04E+015 hours (4.333E+013 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 1.49e-005 19.5 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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