Try beta.chemspider
N-{4-[(1,1-Dioxidotetrahydro-3-thiophenyl)sulfamoyl]phenyl}-4-(1H-tetrazol-5-yl)benzamide
c1cc(ccc1c2[nH]nnn2)C(=O)Nc3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)C4
InChI=1S/C18H18N6O5S2/c25-18(13-3-1-12(2-4-13)17-20-23-24-21-17)19-14-5-7-16(8-6-14)31(28,29)22-15-9-10-30(26,27)11-15/h1-8,15,22H,9-11H2,(H,19,25)(H,20,21,23,24)
PPIVXXDYJXNKGJ-UHFFFAOYSA-N
CSID:11078710, http://www.chemspider.com/Chemical-Structure.11078710.html (accessed 10:33, May 10, 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) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.48 (Adapted Stein & Brown method) Melting Pt (deg C): 335.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-019 (Modified Grain method) Subcooled liquid VP: 3.24E-015 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): 245.5 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9755.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.390E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -20.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7375 Biowin2 (Non-Linear Model) : 0.2958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1229 (months ) Biowin4 (Primary Survey Model) : 3.3859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3998 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8158 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): 4.32E-013 Pa (3.24E-015 mm Hg) Log Koa (Koawin est ): 19.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E+006 Octanol/air (Koa) model: 9.68E+006 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 = 35.7597 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.589 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 : 2.838E+004 Log Koc: 4.453 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: -0.71 (estimated) Volatilization from Water: Henry LC: 1.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.041E+019 hours (4.336E+017 days) Half-Life from Model Lake : 1.135E+020 hours (4.73E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.11e-006 7.18 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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