Try beta.chemspider
- Double-bond stereo
5-(3-Chlorophenyl)-4-[(E)-(2,3,4-trimethoxybenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
COc1ccc(c(c1OC)OC)/C=N/n2c(n[nH]c2=S)c3cccc(c3)Cl
InChI=1S/C18H17ClN4O3S/c1-24-14-8-7-12(15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)11-5-4-6-13(19)9-11/h4-10H,1-3H3,(H,22,27)/b20-10+
NNUZJKTVMVTZOT-KEBDBYFISA-N
CSID:5258895, http://www.chemspider.com/Chemical-Structure.5258895.html (accessed 22:18, May 19, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.09 (Adapted Stein & Brown method) Melting Pt (deg C): 254.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-013 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.4469 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.376E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -10.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7681 Biowin2 (Non-Linear Model) : 0.8796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9235 (months ) Biowin4 (Primary Survey Model) : 3.3296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1403 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1896 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): 1.89E-008 Pa (1.42E-010 mm Hg) Log Koa (Koawin est ): 14.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 158 Octanol/air (Koa) model: 210 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 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 : 1.173E+005 Log Koc: 5.069 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 = 2.731 (BCF = 538.6) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 8.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.431E+009 hours (5.964E+007 days) Half-Life from Model Lake : 1.562E+010 hours (6.507E+008 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0148 0.96 1000 Water 10.3 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 9.25 1.3e+004 0 Persistence Time: 2.17e+003 hr
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