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4-(1,3-Dimethyl-1H-pyrazol-4-yl)-5-[2-(4-methylphenyl)cyclopropyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccc(cc1)C2CC2c3n[nH]c(=S)n3c4cn(nc4C)C
InChI=1S/C17H19N5S/c1-10-4-6-12(7-5-10)13-8-14(13)16-18-19-17(23)22(16)15-9-21(3)20-11(15)2/h4-7,9,13-14H,8H2,1-3H3,(H,19,23)
KDLHDUFGOSAUBQ-UHFFFAOYSA-N
CSID:4420054, http://www.chemspider.com/Chemical-Structure.4420054.html (accessed 06:29, May 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.40 (Adapted Stein & Brown method) Melting Pt (deg C): 229.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-011 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 0.1013 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.342E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9668 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2012 (months ) Biowin4 (Primary Survey Model) : 3.3781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0174 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1940 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): 4.6E-007 Pa (3.45E-009 mm Hg) Log Koa (Koawin est ): 12.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.5672 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.219 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3373 Log Koc: 3.528 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 = 3.748 (BCF = 5601) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 2.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.494E+005 hours (1.873E+004 days) Half-Life from Model Lake : 4.903E+006 hours (2.043E+005 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0128 0.974 1000 Water 3.85 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 54.4 1.3e+004 0 Persistence Time: 3.45e+003 hr
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