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4-{2-[1-Cyano-2-(methylamino)-2-oxoethylidene]hydrazino}-N-methyl-1H-imidazole-5-carboxamide
CNC(=O)c1c(nc[nH]1)NN=C(C#N)C(=O)NC
InChI=1S/C9H11N7O2/c1-11-8(17)5(3-10)15-16-7-6(9(18)12-2)13-4-14-7/h4,16H,1-2H3,(H,11,17)(H,12,18)(H,13,14)
QCMASDHZURPZGY-UHFFFAOYSA-N
CSID:1234504, http://www.chemspider.com/Chemical-Structure.1234504.html (accessed 18:40, Jul 6, 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) = -0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.72 (Adapted Stein & Brown method) Melting Pt (deg C): 262.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.92E-011 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): 1804 log Kow used: -0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.254E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.22 (KowWin est) Log Kaw used: -14.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3562 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4576 (weeks-months) Biowin4 (Primary Survey Model) : 3.8338 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3046 Biowin6 (MITI Non-Linear Model): 0.0755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 6.56E-009 Pa (4.92E-011 mm Hg) Log Koa (Koawin est ): 14.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 457 Octanol/air (Koa) model: 39.1 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 = 65.8806 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.948 Hrs 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 : 10 Log Koc: 1.000 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: -0.22 (estimated) Volatilization from Water: Henry LC: 9.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.982E+012 hours (4.159E+011 days) Half-Life from Model Lake : 1.089E+014 hours (4.537E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.2e-005 3.9 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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