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6-(3,4-Dimethylphenyl)-7-methyl-3-(2-phenylpropyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Cc1ccc(cc1C)C2=Nn3c(nnc3SC2C)CC(C)c4ccccc4
InChI=1S/C22H24N4S/c1-14-10-11-19(12-15(14)2)21-17(4)27-22-24-23-20(26(22)25-21)13-16(3)18-8-6-5-7-9-18/h5-12,16-17H,13H2,1-4H3
YFWJMICBAZJTKB-UHFFFAOYSA-N
CSID:3978906, http://www.chemspider.com/Chemical-Structure.3978906.html (accessed 22:55, Jul 6, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.79 (Adapted Stein & Brown method) Melting Pt (deg C): 211.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-010 (Modified Grain method) Subcooled liquid VP: 3.31E-008 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): 0.006406 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.699E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -7.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9151 Biowin2 (Non-Linear Model) : 0.8544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0897 (months ) Biowin4 (Primary Survey Model) : 3.0353 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3115 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7756 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): 4.41E-006 Pa (3.31E-008 mm Hg) Log Koa (Koawin est ): 14.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.68 Octanol/air (Koa) model: 113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.2273 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.539E+007 Log Koc: 7.549 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 = 4.551 (BCF = 3.558e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 3.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.246E+006 hours (1.352E+005 days) Half-Life from Model Lake : 3.541E+007 hours (1.475E+006 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.0183 6.23 1000 Water 1.46 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 58.8 1.3e+004 0 Persistence Time: 5.48e+003 hr
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