Try beta.chemspider
- Double-bond stereo
4-[(E)-(3,4-Dimethoxybenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
COc1ccc(cc1OC)/C=N/n2cn[nH]c2=S
InChI=1S/C11H12N4O2S/c1-16-9-4-3-8(5-10(9)17-2)6-13-15-7-12-14-11(15)18/h3-7H,1-2H3,(H,14,18)/b13-6+
AOQOZADPRUZVKW-AWNIVKPZSA-N
CSID:4500421, http://www.chemspider.com/Chemical-Structure.4500421.html (accessed 15:01, Apr 26, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.58 (Adapted Stein & Brown method) Melting Pt (deg C): 195.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-009 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 896.4 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -8.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8855 Biowin2 (Non-Linear Model) : 0.9771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4989 (weeks-months) Biowin4 (Primary Survey Model) : 3.6207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3445 Biowin6 (MITI Non-Linear Model): 0.1271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8192 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): 3.01E-005 Pa (2.26E-007 mm Hg) Log Koa (Koawin est ): 9.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0996 Octanol/air (Koa) model: 0.000957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 0.0711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2767 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 576 Log Koc: 2.760 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 = 0.510 (BCF = 3.232) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.085E+006 hours (1.702E+005 days) Half-Life from Model Lake : 4.457E+007 hours (1.857E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0141 2.1 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.14e+003 hr
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