Try beta.chemspider
- Double-bond stereo
5-Phenyl-4-[(E)-(2,4,6-trimethoxybenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
COc1cc(c(c(c1)OC)/C=N/n2c(n[nH]c2=S)c3ccccc3)OC
InChI=1S/C18H18N4O3S/c1-23-13-9-15(24-2)14(16(10-13)25-3)11-19-22-17(20-21-18(22)26)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,26)/b19-11+
CLJWGOFDPZICCW-YBFXNURJSA-N
CSID:4507442, http://www.chemspider.com/Chemical-Structure.4507442.html (accessed 07:23, Jun 16, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.39 (Adapted Stein & Brown method) Melting Pt (deg C): 245.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-012 (Modified Grain method) Subcooled liquid VP: 4.34E-010 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): 0.6136 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.398E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -10.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0950 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2282 (months ) Biowin4 (Primary Survey Model) : 3.5495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2448 Biowin6 (MITI Non-Linear Model): 0.0457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7147 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): 5.79E-008 Pa (4.34E-010 mm Hg) Log Koa (Koawin est ): 14.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.8 Octanol/air (Koa) model: 187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.4288 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.797 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.096E+004 Log Koc: 4.851 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 = 2.798 (BCF = 628.7) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.015E+009 hours (4.23E+007 days) Half-Life from Model Lake : 1.107E+010 hours (4.614E+008 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00963 0.96 1000 Water 9.19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 9.95 1.3e+004 0 Persistence Time: 2.45e+003 hr
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