2-Imino-1-methyl-2,5-dihydro-1H-imidazol-4-ol
CN1CC(=NC1=N)O CopyCopied
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) CopyCopied
DDRJAANPRJIHGJ-UHFFFAOYSA-N CopyCopied
CSID:568, http://www.chemspider.com/Chemical-Structure.568.html (accessed 13:29, Oct 26, 2020) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.49 (Adapted Stein & Brown method) Melting Pt (deg C): 81.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00575 (Modified Grain method) Subcooled liquid VP: 0.0201 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): 1e+006 log Kow used: -1.77 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.558E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.77 (KowWin est) Log Kaw used: -10.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.8026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9492 (weeks ) Biowin4 (Primary Survey Model) : 3.6845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3957 Biowin6 (MITI Non-Linear Model): 0.3813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6365 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): 2.68 Pa (0.0201 mm Hg) Log Koa (Koawin est ): 8.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-006 Octanol/air (Koa) model: 4.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-005 Mackay model : 8.95E-005 Octanol/air (Koa) model: 0.00336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4342 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.9 Log Koc: 2.093 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: -1.77 (estimated) Volatilization from Water: Henry LC: 2.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+008 hours (1.072E+007 days) Half-Life from Model Lake : 2.807E+009 hours (1.17E+008 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 5.7e-005 2.78 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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