ChemSpider 2D Image | Methyl 1-methylimidazole-5-carboxylate | C6H8N2O2

Methyl 1-methylimidazole-5-carboxylate

  • Molecular FormulaC6H8N2O2
  • Average mass140.140 Da
  • Monoisotopic mass140.058578 Da
  • ChemSpider ID2018549

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17289-20-2 [RN]
1H-Imidazole-5-carboxylic acid, 1-methyl-, methyl ester [ACD/Index Name]
1-Méthyl-1H-imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-methyl-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl 1-methylimidazole-5-carboxylate
methyl 3-methylimidazole-4-carboxylate
Methyl-1-methyl-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
??methyl 1-methylimidazole-5-carboxylate
[17289-20-2] [RN]
1-Methylimidazole-5-carboxylic acid methyl ester
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
SDCCGMLS-0066272.P001 [DBID]
ZINC00167280 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar 44688
      36/37/38 Alfa Aesar 44688
      H315-H319-H335 Alfa Aesar 44688
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 44688
      Warning Alfa Aesar 44688

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 284.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 125.9±19.8 °C
Index of Refraction: 1.531
Molar Refractivity: 36.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 46.32
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.19
Polar Surface Area: 44 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 118.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00369  (Modified Grain method)
    Subcooled liquid VP: 0.00853 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):  3.513e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9731e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -4.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6562
   Biowin6 (MITI Non-Linear Model):   0.7695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6579
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.14 Pa (0.00853 mm Hg)
  Log Koa (Koawin est  ): 5.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  3.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.53E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  2.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9196 E-12 cm3/molecule-sec
      Half-Life =     0.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000153 (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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1344  hours   (56.02 days)
    Half-Life from Model Lake : 1.477E+004  hours   (615.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            21.5         1000       
   Water     45              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 373 hr

Click to predict properties on the Chemicalize site


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