6-(Phenylsulfinyl)tetrazolo[1,5-b]pyridazine
c1ccc(cc1)S(=O)c2ccc3nnnn3n2
InChI=1S/C10H7N5OS/c16-17(8-4-2-1-3-5-8)10-7-6-9-11-13-14-15(9)12-10/h1-7H
JFSXSNSCPNFCDM-UHFFFAOYSA-N
CSID:3129933, http://www.chemspider.com/Chemical-Structure.3129933.html (accessed 12:36, Nov 28, 2023)
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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.98 (Adapted Stein & Brown method) Melting Pt (deg C): 175.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-008 (Modified Grain method) Subcooled liquid VP: 2.56E-006 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): 6320 log Kow used: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4892e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.569E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -12.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7589 Biowin2 (Non-Linear Model) : 0.7900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6792 (weeks-months) Biowin4 (Primary Survey Model) : 3.4988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0400 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3863 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): 0.000341 Pa (2.56E-006 mm Hg) Log Koa (Koawin est ): 11.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00879 Octanol/air (Koa) model: 0.0415 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.241 Mackay model : 0.413 Octanol/air (Koa) model: 0.768 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6307 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1566 Log Koc: 3.195 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: -0.83 (estimated) Volatilization from Water: Henry LC: 2.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.285E+010 hours (1.785E+009 days) Half-Life from Model Lake : 4.674E+011 hours (1.948E+010 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 4.25e-007 4.23 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight