- Double-bond stereo
3-{(2E)-2-[4-(2-Methyl-2-propanyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-amine
N(=C/c1ccc(cc1)C(C)(C)C)\Nc2nncn2N
InChI=1S/C13H18N6/c1-13(2,3)11-6-4-10(5-7-11)8-15-17-12-18-16-9-19(12)14/h4-9H,14H2,1-3H3,(H,17,18)/b15-8+
CZTPFVJLANCIEZ-OVCLIPMQSA-N
CSID:7859976, http://www.chemspider.com/Chemical-Structure.7859976.html (accessed 04:02, Apr 20, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.70 (Adapted Stein & Brown method) Melting Pt (deg C): 165.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-007 (Modified Grain method) Subcooled liquid VP: 8.45E-006 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): 1257 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4225.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.112E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -10.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4406 Biowin2 (Non-Linear Model) : 0.0845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4162 (weeks-months) Biowin4 (Primary Survey Model) : 3.3216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0438 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1809 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): 0.00113 Pa (8.45E-006 mm Hg) Log Koa (Koawin est ): 12.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00266 Octanol/air (Koa) model: 0.405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0877 Mackay model : 0.176 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1792 E-12 cm3/molecule-sec Half-Life = 1.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.107E+004 Log Koc: 4.613 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 = 0.407 (BCF = 2.556) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 4.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.301E+009 hours (9.587E+007 days) Half-Life from Model Lake : 2.51E+010 hours (1.046E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.36e-006 25.2 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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