ChemSpider 2D Image | 3,3-Dimethyl-1-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]-2-butanone | C14H15F3N2O

3,3-Dimethyl-1-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]-2-butanone

  • Molecular FormulaC14H15F3N2O
  • Average mass284.277 Da
  • Monoisotopic mass284.113647 Da
  • ChemSpider ID1214637

More details:

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

2-Butanone, 3,3-dimethyl-1-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]- [ACD/Index Name]
3,3-Dimethyl-1-[2-(trifluormethyl)-1H-benzimidazol-1-yl]-2-butanon [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]-2-butanone [ACD/IUPAC Name]
3,3-Diméthyl-1-[2-(trifluorométhyl)-1H-benzimidazol-1-yl]-2-butanone [French] [ACD/IUPAC Name]
3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]butan-2-one
3,3-dimethyl-1-[2-(trifluoromethyl)-1H-1,3-benzimidazol-1-yl]-2-butanone
3,3-dimethyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]butan-2-one
478030-27-2 [RN]
MFCD02102642 [MDL number]

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

ZINC01384027 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 338.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.4±27.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 70.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.18
    ACD/KOC (pH 5.5): 1489.33
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.26
    ACD/KOC (pH 7.4): 1489.93
    Polar Surface Area: 35 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 33.0±7.0 dyne/cm
    Molar Volume: 230.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  38.4
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0853
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   2.9875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4845
 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):  0.00369 Pa (2.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000812 
       Octanol/air (Koa) model:  6.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0285 
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.0049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5278 E-12 cm3/molecule-sec
      Half-Life =     1.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1785
      Log Koc:  3.252 

 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 = 1.640 (BCF = 43.7)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9228  hours   (384.5 days)
    Half-Life from Model Lake : 1.008E+005  hours   (4200 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.281           27           1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.361           1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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