ChemSpider 2D Image | Methyl -methyl-4-nitro-1H-imidazole-2-carboxylate | C6H7N3O4

Methyl -methyl-4-nitro-1H-imidazole-2-carboxylate

  • Molecular FormulaC6H7N3O4
  • Average mass185.137 Da
  • Monoisotopic mass185.043655 Da
  • ChemSpider ID9461861

More details:






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

169770-25-6 [RN]
1H-Imidazole-2-carboxylic acid, 1-methyl-4-nitro-, methyl ester [ACD/Index Name]
1-Méthyl-4-nitro-1H-imidazole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate [ACD/IUPAC Name]
Methyl -methyl-4-nitro-1H-imidazole-2-carboxylate
Methyl-1-methyl-4-nitro-1H-imidazol-2-carboxylat [German] [ACD/IUPAC Name]
[169770-25-6] [RN]
1-Methyl-4-nitro-1H-imidazole-2-carboxylic acid methyl ester
3-amino-5-(4-isobutylphenyl)thiophene-2-carboxylic acid
DS-12487
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06438]
    • Safety:

      20/21/22 Novochemy [NC-06438]
      20/21/36/37/39 Novochemy [NC-06438]
      GHS07; GHS09 Novochemy [NC-06438]
      H332; H403 Novochemy [NC-06438]
      IRRITANT Matrix Scientific 057542
      P332+P313; P305+P351+P338 Novochemy [NC-06438]
      TBC SynQuest 4H58-1-520
      Warning Novochemy [NC-06438]
      Xn Novochemy [NC-06438]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 345.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.5±25.7 °C
Index of Refraction: 1.599
Molar Refractivity: 42.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.22
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.22
Polar Surface Area: 90 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 123.5±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    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):  1.273e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0483e+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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.612E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.339
      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)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5393
 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  ): 7.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  5.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.000428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3642 E-12 cm3/molecule-sec
      Half-Life =     7.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.085 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 :  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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+005  hours   (1.627E+004 days)
    Half-Life from Model Lake :  4.26E+006  hours   (1.775E+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       0.0475          188          1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr




                    

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