Try beta.chemspider
6-[(3-Methylphenoxy)methyl]-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Cc1cccc(c1)OCc2nn3c(nnc3s2)c4cccs4
InChI=1S/C15H12N4OS2/c1-10-4-2-5-11(8-10)20-9-13-18-19-14(12-6-3-7-21-12)16-17-15(19)22-13/h2-8H,9H2,1H3
MSYBXUVQCLPPDO-UHFFFAOYSA-N
CSID:4994344, http://www.chemspider.com/Chemical-Structure.4994344.html (accessed 04:55, Jun 13, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.80 (Adapted Stein & Brown method) Melting Pt (deg C): 218.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 4.213 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -10.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7778 Biowin2 (Non-Linear Model) : 0.7633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3405 (weeks-months) Biowin4 (Primary Survey Model) : 3.3825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0264 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0330 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 14.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 97.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.0961 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.676E+004 Log Koc: 4.754 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 = 2.273 (BCF = 187.4) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 4.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+009 hours (9.89E+007 days) Half-Life from Model Lake : 2.589E+010 hours (1.079E+009 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000321 2.79 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.89 8.1e+003 0 Persistence Time: 1.87e+003 hr
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