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2-Methyl-6-[5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pyridinium
Cc1ccc(cc1)C2=NNC(S2)c3cccc([nH+]3)C
InChI=1S/C15H15N3S/c1-10-6-8-12(9-7-10)14-17-18-15(19-14)13-5-3-4-11(2)16-13/h3-9,15,18H,1-2H3/p+1
QUZIVRLMINYBNO-UHFFFAOYSA-O
CSID:3272198, http://www.chemspider.com/Chemical-Structure.3272198.html (accessed 23:24, Jun 15, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.53 (Adapted Stein & Brown method) Melting Pt (deg C): 185.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method) Subcooled liquid VP: 7.97E-007 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): 459.3 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.304E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -7.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5741 Biowin2 (Non-Linear Model) : 0.2141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2400 (months ) Biowin4 (Primary Survey Model) : 3.3033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0080 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0987 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): 0.000106 Pa (7.97E-007 mm Hg) Log Koa (Koawin est ): 11.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 0.0433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.505 Mackay model : 0.693 Octanol/air (Koa) model: 0.776 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.4359 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.523E+005 Log Koc: 5.402 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 = 1.918 (BCF = 82.74) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 3.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.753E+006 hours (1.147E+005 days) Half-Life from Model Lake : 3.004E+007 hours (1.252E+006 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0037 1.57 1000 Water 9.82 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.657 1.3e+004 0 Persistence Time: 2.64e+003 hr
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