ChemSpider 2D Image | imidazole, 5-chloro-1-ethyl-2-methyl-4-nitro- | C6H8ClN3O2

imidazole, 5-chloro-1-ethyl-2-methyl-4-nitro-

  • Molecular FormulaC6H8ClN3O2
  • Average mass189.600 Da
  • Monoisotopic mass189.030502 Da
  • ChemSpider ID192923

More details:

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

1H-Imidazole, 5-chloro-1-ethyl-2-methyl-4-nitro- [ACD/Index Name]
2302-28-5 [RN]
5-Chlor-1-ethyl-2-methyl-4-nitro-1H-imidazol [German] [ACD/IUPAC Name]
5-Chloro-1-ethyl-2-methyl-4-nitro-1H-imidazole [ACD/IUPAC Name]
5-Chloro-1-éthyl-2-méthyl-4-nitro-1H-imidazole [French] [ACD/IUPAC Name]
5-chloro-1-ethyl-4-nitro-2-methyl-1H-imidazole
imidazole, 5-chloro-1-ethyl-2-methyl-4-nitro-
1-ethyl-2-methyl-4-nitro-5-chloroimidazole
26165-66-2 [RN]
5-Chloro-1-ethyl-2-methyl-4-nitroimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC7864 [DBID]
ZINC00481440 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 351.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 166.3±22.3 °C
Index of Refraction: 1.607
Molar Refractivity: 44.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 77.33
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 77.33
Polar Surface Area: 64 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 129.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  319.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.146E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2245
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0579
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2056
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 6.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2373 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.93
      Log Koc:  1.991 

 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 = 0.922 (BCF = 8.356)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2352  hours   (97.99 days)
    Half-Life from Model Lake : 2.577E+004  hours   (1074 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           6.89         1000       
   Water     28.3            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 868 hr

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