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ChemSpider 2D Image | 2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide | C8H7F5N4O3

2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

  • Molecular FormulaC8H7F5N4O3
  • Average mass302.158 Da
  • Monoisotopic mass302.043823 Da
  • ChemSpider ID344807

More details:

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

2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide [ACD/IUPAC Name]
152721-37-4 [RN]
1H-Imidazole-1-acetamide, 2-nitro-N-(2,2,3,3,3- pentafluoropropyl)-
1H-Imidazole-1-acetamide, 2-nitro-N-(2,2,3,3,3-pentafluoropropyl)- [ACD/Index Name]
2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acétamide [French] [ACD/IUPAC Name]
2-(2-Nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluorpropyl)acetamid [German] [ACD/IUPAC Name]
2-Nitro-N-(2,2,3,3,3-pentafluoropropyl)-1H-imidazole-1-acetamide
EF5
EF-5
NSC 684681
More...

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

383HJ2T87O [DBID]
NSC684681 [DBID]
NSC-684681 [DBID]
UNII:383HJ2T87O [DBID]
UNII-383HJ2T87O [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.507
    Molar Refractivity: 53.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.78
    ACD/KOC (pH 5.5): 90.07
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.78
    ACD/KOC (pH 7.4): 90.07
    Polar Surface Area: 93 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 181.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-008  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  317.2
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2018.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -9.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1955
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4190
 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):  0.000457 Pa (3.43E-006 mm Hg)
  Log Koa (Koawin est  ): 11.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00656 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2687 E-12 cm3/molecule-sec
      Half-Life =     2.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.2
      Log Koc:  2.900 

 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 = 0.369 (BCF = 2.337)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+008  hours   (7.324E+006 days)
    Half-Life from Model Lake : 1.918E+009  hours   (7.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.29e-005       48.7         1000       
   Water     40              4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 1.95e+003 hr

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