Try beta.chemspider
Methyl (2-nitro-1H-imidazol-1-yl)acetate
COC(=O)Cn1ccnc1[N+](=O)[O-]
InChI=1S/C6H7N3O4/c1-13-5(10)4-8-3-2-7-6(8)9(11)12/h2-3H,4H2,1H3
KXEHVMQCOHOQHB-UHFFFAOYSA-N
CSID:81104, http://www.chemspider.com/Chemical-Structure.81104.html (accessed 01:57, May 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) = -0.04 Log Kow (Exper. database match) = -0.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.88 (Adapted Stein & Brown method) Melting Pt (deg C): 120.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-005 (Modified Grain method) MP (exp database): 95-97 deg C Subcooled liquid VP: 0.000229 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): 2.527e+004 log Kow used: -0.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.637E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (exp database) Log Kaw used: -7.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5285 Biowin2 (Non-Linear Model) : 0.8755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7607 (weeks ) Biowin4 (Primary Survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3838 Biowin6 (MITI Non-Linear Model): 0.1103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5494 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): 0.0305 Pa (0.000229 mm Hg) Log Koa (Koawin est ): 7.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E-005 Octanol/air (Koa) model: 6.49E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00354 Mackay model : 0.0078 Octanol/air (Koa) model: 0.000519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0064 E-12 cm3/molecule-sec Half-Life = 2.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00567 (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]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.09 (expkow database) Volatilization from Water: Henry LC: 7.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+006 hours (4.408E+004 days) Half-Life from Model Lake : 1.154E+007 hours (4.809E+005 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 0.0176 51.3 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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