Try beta.chemspider
- Double-bond stereo
5-(2-Chlorophenyl)-4-[(E)-(3-methylbenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1cccc(c1)/C=N/n2c(n[nH]c2=S)c3ccccc3Cl
InChI=1S/C16H13ClN4S/c1-11-5-4-6-12(9-11)10-18-21-15(19-20-16(21)22)13-7-2-3-8-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+
VKPUVQAPIRVONN-VCHYOVAHSA-N
CSID:5258208, http://www.chemspider.com/Chemical-Structure.5258208.html (accessed 04:32, May 15, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.73 (Adapted Stein & Brown method) Melting Pt (deg C): 226.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-011 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 0.1693 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.510E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -6.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4633 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1911 (months ) Biowin4 (Primary Survey Model) : 3.1395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1625 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6683 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): 6.43E-007 Pa (4.82E-009 mm Hg) Log Koa (Koawin est ): 12.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67 Octanol/air (Koa) model: 0.423 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7980 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.15E+005 Log Koc: 5.061 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 = 3.529 (BCF = 3382) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 4.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+005 hours (1.008E+004 days) Half-Life from Model Lake : 2.638E+006 hours (1.099E+005 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0428 3.26 1000 Water 5.27 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 44.3 1.3e+004 0 Persistence Time: 3.06e+003 hr
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