ChemSpider 2D Image | Methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate | C8H12N4O4

Methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate

  • Molecular FormulaC8H12N4O4
  • Average mass228.205 Da
  • Monoisotopic mass228.085861 Da
  • ChemSpider ID288064

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

[2-(2-Méthyl-5-nitro-1H-imidazol-1-yl)éthyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, methyl ester [ACD/Index Name]
Methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate [ACD/IUPAC Name]
Methyl-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
55455-45-3 [RN]
AC1L6W04
AGN-PC-0JM43Z
CARBAMIC ACID,[2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL]-, METHYL ESTER (9CI)
MCULE-3015564534
MEBCWZZVDBDXJT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/33264061 [DBID]
NSC293872 [DBID]
ZINC00480301 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 463.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.9±23.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 54.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.11
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.51
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.55
    Polar Surface Area: 102 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 160.6±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) =  0.59
    Log Kow (Exper. database match) =  0.02
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-007  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  596.9
       log Kow used: 0.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (exp database)
  Log Kaw used:  -10.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.2398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1098 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.75
      Log Koc:  1.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (expkow database)

 Volatilization from Water:
    Henry LC:  5.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+009  hours   (6.75E+007 days)
    Half-Life from Model Lake : 1.767E+010  hours   (7.363E+008 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       7.97e-006       15           1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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