ChemSpider 2D Image | Ethyl 2-methyl-4-nitro-1H-imidazole-1-acetate | C8H11N3O4

Ethyl 2-methyl-4-nitro-1H-imidazole-1-acetate

  • Molecular FormulaC8H11N3O4
  • Average mass213.191 Da
  • Monoisotopic mass213.074951 Da
  • ChemSpider ID24028

More details:

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

(2-Méthyl-4-nitro-1H-imidazol-1-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
(2-Methyl-4-nitro-imidazol-1-yl)-acetic acid ethyl ester
13230-22-3 [RN]
1H-Imidazole-1-acetic acid, 2-methyl-4-nitro-, ethyl ester [ACD/Index Name]
Ethyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate [ACD/IUPAC Name]
Ethyl 2-(2-Methyl-4-nitro-1H-imidazol-1-yl)acetate
ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
Ethyl 2-methyl-4-nitro-1H-imidazole-1-acetate
Ethyl-(2-methyl-4-nitro-1H-imidazol-1-yl)acetat [German] [ACD/IUPAC Name]
(2-Methyl-4-nitro-imidazol-1-yl)-acetic acid ethyl
More...

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

BAS 00327583 [DBID]
BRN 0617038 [DBID]
ZINC00343406 [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: 387.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.0±22.3 °C
Index of Refraction: 1.574
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.12
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.12
Polar Surface Area: 90 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 155.8±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-006  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  2121
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7636.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.8937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2991
 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):  0.00852 Pa (6.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  5.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.00435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9433 E-12 cm3/molecule-sec
      Half-Life =     1.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.95
      Log Koc:  1.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.072 (BCF = 1.18)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+005  hours   (3.238E+004 days)
    Half-Life from Model Lake : 8.478E+006  hours   (3.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0144          43.2         1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement