ChemSpider 2D Image | 3-methyl-5-(methyl-(methylcarbamoyl)amino)imidazole-4-carboxylic acid | C8H12N4O3

3-methyl-5-(methyl-(methylcarbamoyl)amino)imidazole-4-carboxylic acid

  • Molecular FormulaC8H12N4O3
  • Average mass212.206 Da
  • Monoisotopic mass212.090942 Da
  • ChemSpider ID112443

More details:

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

1H-Imidazole-5-carboxylic acid, 1-methyl-4-[methyl[(methylamino)carbonyl]amino]- [ACD/Index Name]
1-Methyl-4-[methyl(methylcarbamoyl)amino]-1H-imidazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-4-[methyl(methylcarbamoyl)amino]-1H-imidazole-5-carboxylic acid [ACD/IUPAC Name]
3-methyl-5-(methyl-(methylcarbamoyl)amino)imidazole-4-carboxylic acid
54536-15-1 [RN]
Acide 1-méthyl-4-[méthyl(méthylcarbamoyl)amino]-1H-imidazole-5-carboxylique [French] [ACD/IUPAC Name]
[54536-15-1] [RN]
1H-Imidazole-5-carboxylic acid, 1-methyl-4-(methyl((methylamino)carbonyl)amino)-
3-methyl-5-[methyl(methylcarbamoyl)amino]imidazole-4-carboxylic acid
4-(1,3-Dimethylureido)-1-methyl-1H-imidazole-5-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 559.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.4±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -2.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 153.2±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.71E-007 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):  1217
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3023e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4672
   Biowin6 (MITI Non-Linear Model):   0.2734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7675
 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):  7.61E-005 Pa (5.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  3.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7442 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (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]:
    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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.147E+011  hours   (1.311E+010 days)
    Half-Life from Model Lake : 3.433E+012  hours   (1.431E+011 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       1.87e-007       26.4         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 585 hr

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