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4-[Benzyl(methyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide
CN(Cc1ccccc1)S(=O)(=O)c2cc(sc2)C(=O)Nc3nncs3
InChI=1S/C15H14N4O3S3/c1-19(8-11-5-3-2-4-6-11)25(21,22)12-7-13(23-9-12)14(20)17-15-18-16-10-24-15/h2-7,9-10H,8H2,1H3,(H,17,18,20)
ADANFQBHXZEBLH-UHFFFAOYSA-N
CSID:5003998, http://www.chemspider.com/Chemical-Structure.5003998.html (accessed 03:22, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.00 (Adapted Stein & Brown method) Melting Pt (deg C): 272.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-014 (Modified Grain method) Subcooled liquid VP: 1.36E-011 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): 198.2 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.757E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -15.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8980 Biowin2 (Non-Linear Model) : 0.8696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2952 (weeks-months) Biowin4 (Primary Survey Model) : 3.4889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3244 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3640 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 17.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 2.76E+004 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 = 21.1110 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.080 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 : 784.6 Log Koc: 2.895 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 = 0.403 (BCF = 2.528) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 5.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.984E+014 hours (8.268E+012 days) Half-Life from Model Lake : 2.165E+015 hours (9.02E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 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 8.56e-006 12.2 1000 Water 34.2 900 1000 Soil 65.7 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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