3-Methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Cc1nnc2n1N=C(CS2)c3ccccc3
InChI=1S/C11H10N4S/c1-8-12-13-11-15(8)14-10(7-16-11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
VMPIHHBGVRZILQ-UHFFFAOYSA-N
CSID:800001, http://www.chemspider.com/Chemical-Structure.800001.html (accessed 00:08, Apr 20, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.98 (Adapted Stein & Brown method) Melting Pt (deg C): 149.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-006 (Modified Grain method) Subcooled liquid VP: 5.8E-005 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): 152.6 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.235E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8207 Biowin2 (Non-Linear Model) : 0.8923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6374 (weeks-months) Biowin4 (Primary Survey Model) : 3.4518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1293 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0853 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): 0.00773 Pa (5.8E-005 mm Hg) Log Koa (Koawin est ): 9.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000388 Octanol/air (Koa) model: 0.00194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0138 Mackay model : 0.0301 Octanol/air (Koa) model: 0.134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4926 E-12 cm3/molecule-sec Half-Life = 0.793 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.222E+004 Log Koc: 4.794 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 = 1.372 (BCF = 23.56) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.845E+005 hours (2.436E+004 days) Half-Life from Model Lake : 6.377E+006 hours (2.657E+005 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0121 19 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.172 8.1e+003 0 Persistence Time: 1.69e+003 hr
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