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ChemSpider 2D Image | N-(2-Fluoroethyl)-2-(2-nitroimidazol-1-yl)acetamide | C7H9FN4O3

N-(2-Fluoroethyl)-2-(2-nitroimidazol-1-yl)acetamide

  • Molecular FormulaC7H9FN4O3
  • Average mass216.170 Da
  • Monoisotopic mass216.065872 Da
  • ChemSpider ID4447704

More details:

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

199800-19-6 [RN]
1H-Imidazole-1-acetamide, N-(2-fluoroethyl)-2-nitro- [ACD/Index Name]
N-(2-Fluorethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Fluoroethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(2-Fluoroéthyl)-2-(2-nitro-1H-imidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(2-Fluoroethyl)-2-(2-nitroimidazol-1-yl)acetamide
[18F]FETA
[18F]Fluoroetanidazole

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.21
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.21
Polar Surface Area: 93 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 142.6±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-006 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):  799.1
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2796e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5497
   Biowin2 (Non-Linear Model)     :   0.5304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0587
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6437 E-12 cm3/molecule-sec
      Half-Life =     1.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.91
      Log Koc:  1.892 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+009  hours   (1.29E+008 days)
    Half-Life from Model Lake : 3.378E+010  hours   (1.407E+009 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       5.66e-006       33.6         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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