5-Isocyanato-1-methyl-1H-imidazole
Cn1cncc1N=C=O
InChI=1S/C5H5N3O/c1-8-3-6-2-5(8)7-4-9/h2-3H,1H3
IPPSQWDVJQVAJK-UHFFFAOYSA-N
CSID:16497388, http://www.chemspider.com/Chemical-Structure.16497388.html (accessed 01:24, Sep 26, 2023)
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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.70 (Adapted Stein & Brown method) Melting Pt (deg C): 40.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.031 (Modified Grain method) Subcooled liquid VP: 0.0428 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): 9124 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.504E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -3.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6889 Biowin2 (Non-Linear Model) : 0.7791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9271 (weeks ) Biowin4 (Primary Survey Model) : 3.6701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3627 Biowin6 (MITI Non-Linear Model): 0.3167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5657 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): 5.71 Pa (0.0428 mm Hg) Log Koa (Koawin est ): 5.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E-007 Octanol/air (Koa) model: 2.81E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.9E-005 Mackay model : 4.21E-005 Octanol/air (Koa) model: 2.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6274 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.8 Log Koc: 1.968 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 = 0.229 (BCF = 1.693) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 3.46E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 188.9 hours (7.87 days) Half-Life from Model Lake : 2154 hours (89.74 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.865 6.48 1000 Water 42.1 360 1000 Soil 57 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 358 hr
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