- Double-bond stereo
(2Z)-2-[1-(1,5-Dimethyl-1H-1,2,3-triazol-4-yl)ethylidene]hydrazinecarboxamide
Cc1c(nnn1C)/C(=N\NC(=O)N)/C
InChI=1S/C7H12N6O/c1-4(9-11-7(8)14)6-5(2)13(3)12-10-6/h1-3H3,(H3,8,11,14)/b9-4-
QHFKSUAMPPNCAC-WTKPLQERSA-N
CSID:18492465, http://www.chemspider.com/Chemical-Structure.18492465.html (accessed 19:04, Mar 28, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.56 (Adapted Stein & Brown method) Melting Pt (deg C): 146.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-006 (Modified Grain method) Subcooled liquid VP: 7.82E-005 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): 1.13e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3521e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -10.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7088 Biowin2 (Non-Linear Model) : 0.6899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6907 (weeks-months) Biowin4 (Primary Survey Model) : 3.4961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1707 Biowin6 (MITI Non-Linear Model): 0.0577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3052 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): 0.0104 Pa (7.82E-005 mm Hg) Log Koa (Koawin est ): 11.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000288 Octanol/air (Koa) model: 0.0448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0103 Mackay model : 0.0225 Octanol/air (Koa) model: 0.782 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5393 E-12 cm3/molecule-sec Half-Life = 4.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1472 Log Koc: 3.168 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 = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 6.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+009 hours (4.974E+007 days) Half-Life from Model Lake : 1.302E+010 hours (5.426E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.33e-006 101 1000 Water 43.2 900 1000 Soil 56.7 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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