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- Double-bond stereo
4-[(E)-2-(1-Methyl-5-nitro-1H-imidazol-2-yl)vinyl]-2-pyrimidinamine
Cn1c(cnc1/C=C/c2ccnc(n2)N)[N+](=O)[O-]
InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+
LHIALLMPKJMSIQ-NSCUHMNNSA-N
CSID:4940835, http://www.chemspider.com/Chemical-Structure.4940835.html (accessed 19:56, Apr 29, 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) = -1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.22 (Adapted Stein & Brown method) Melting Pt (deg C): 265.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-016 (Modified Grain method) Subcooled liquid VP: 5.22E-014 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): 1.736e+004 log Kow used: -1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.230E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.36 (KowWin est) Log Kaw used: -19.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3961 Biowin2 (Non-Linear Model) : 0.0825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5179 (weeks-months) Biowin4 (Primary Survey Model) : 3.3827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1529 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3923 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): 6.96E-012 Pa (5.22E-014 mm Hg) Log Koa (Koawin est ): 17.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+005 Octanol/air (Koa) model: 1.93E+005 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 = 75.7100 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.3100 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 299.3 Log Koc: 2.476 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: -1.36 (estimated) Volatilization from Water: Henry LC: 1.36E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.769E+017 hours (2.82E+016 days) Half-Life from Model Lake : 7.385E+018 hours (3.077E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.97e-007 1.33 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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