Try beta.chemspider
6-[(3,4-Dimethylphenoxy)methyl]-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Cc1ccc(cc1C)OCc2nn3c(nnc3s2)c4cccs4
InChI=1S/C16H14N4OS2/c1-10-5-6-12(8-11(10)2)21-9-14-19-20-15(13-4-3-7-22-13)17-18-16(20)23-14/h3-8H,9H2,1-2H3
VRPPIAIXMDPWJG-UHFFFAOYSA-N
CSID:4994346, http://www.chemspider.com/Chemical-Structure.4994346.html (accessed 06:35, May 17, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.40 (Adapted Stein & Brown method) Melting Pt (deg C): 224.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-011 (Modified Grain method) Subcooled liquid VP: 6.59E-009 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): 1.184 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.853E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8258 Biowin2 (Non-Linear Model) : 0.8247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.2937 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0348 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3094 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): 8.79E-007 Pa (6.59E-009 mm Hg) Log Koa (Koawin est ): 15.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.9114 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.223 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.384E+004 Log Koc: 4.972 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 = 2.694 (BCF = 494.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 4.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+009 hours (9.157E+007 days) Half-Life from Model Lake : 2.397E+010 hours (9.989E+008 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.000437 2.45 1000 Water 7.89 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.32 1.3e+004 0 Persistence Time: 3.04e+003 hr
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