ChemSpider 2D Image | 1-Methylimidazole-4-carboxylicacid | C5H6N2O2

1-Methylimidazole-4-carboxylicacid

  • Molecular FormulaC5H6N2O2
  • Average mass126.113 Da
  • Monoisotopic mass126.042931 Da
  • ChemSpider ID471564

More details:

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

1H-Imidazole-4-carboxylic acid, 1-methyl- [ACD/Index Name]
1-Methyl-1H-imidazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-1H-imidazole-4-carboxylic acid [ACD/IUPAC Name]
1-methylimidazole-4-carboxylic acid
1-Methylimidazole-4-carboxylicacid
41716-18-1 [RN]
Acide 1-méthyl-1H-imidazole-4-carboxylique [French] [ACD/IUPAC Name]
N-methyl imidazole-4-carboxylic acid
[41716-18-1] [RN]
1-​methyl-​1h-​imidazole-​4-​carboxylic acid
More...

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

MFCD02179560 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 195.1±20.4 °C
Index of Refraction: 1.591
Molar Refractivity: 31.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 93.5±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000887 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):  3.652e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0083  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7308
   Biowin6 (MITI Non-Linear Model):   0.8305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8312
 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):  0.118 Pa (0.000887 mm Hg)
  Log Koa (Koawin est  ): 7.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000915 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.000922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9858 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.379
      Log Koc:  0.140 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+005  hours   (1.702E+004 days)
    Half-Life from Model Lake : 4.455E+006  hours   (1.856E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0367          18.4         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 583 hr

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