ChemSpider 2D Image | 2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]propanamide | C14H13F3N4O2

2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]propanamide

  • Molecular FormulaC14H13F3N4O2
  • Average mass326.274 Da
  • Monoisotopic mass326.099060 Da
  • ChemSpider ID21357989

More details:

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

2-Methyl-N-[3-oxo-2-(trifluormethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-[3-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]propanamide [ACD/IUPAC Name]
2-Méthyl-N-[3-oxo-2-(trifluorométhyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-2-yl]propanamide [French] [ACD/IUPAC Name]
propanamide, N-[2,3-dihydro-3-oxo-2-(trifluoromethyl)-1H-imidazo[1,2-a]benzimidazol-2-yl]-2-methyl-
Propanamide, N-[2,9-dihydro-3-oxo-2-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-2-yl]-2-methyl- [ACD/Index Name]
2-methyl-N-[1-oxo-2-(trifluoromethyl)-4H-imidazo[1,2-a]benzimidazol-2-yl]propanamide
898916-95-5 [RN]
N-(3-Oxo-2-trifluoromethyl-2,3-dihydro-1H-1,3a,8-triaza-cyclopenta[a]inden-2-yl)-isobutyramide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 32.00
    ACD/KOC (pH 5.5): 415.87
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.51
    ACD/KOC (pH 7.4): 396.46
    Polar Surface Area: 74 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 209.6±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  114.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0744
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0602
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6184
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 10.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  0.0217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8310 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3354
      Log Koc:  3.526 

 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 = 0.992 (BCF = 9.826)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+007  hours   (1.006E+006 days)
    Half-Life from Model Lake : 2.634E+008  hours   (1.098E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0721          10.3         1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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