ChemSpider 2D Image | 2,2,2-Trifluoroethyl 1H-imidazole-1-carboxylate | C6H5F3N2O2

2,2,2-Trifluoroethyl 1H-imidazole-1-carboxylate

  • Molecular FormulaC6H5F3N2O2
  • Average mass194.111 Da
  • Monoisotopic mass194.030319 Da
  • ChemSpider ID117886

More details:

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

1H-Imidazole-1-carboxylate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
1H-Imidazole-1-carboxylic acid, 2,2,2-trifluoroethyl ester [ACD/Index Name]
2,2,2-Trifluorethyl-1H-imidazol-1-carboxylat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl 1H-imidazole-1-carboxylate [ACD/IUPAC Name]
81265-32-9 [RN]
2,2,2-Tfi
85803-92-5 [RN]
MFCD25967441
N-(2,2,2-trifluoroethoxycarbonyl)imidazole

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

Density: 1.4±0.1 g/cm3
Boiling Point: 211.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 81.6±30.1 °C
Index of Refraction: 1.465
Molar Refractivity: 37.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 71.24
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 71.44
Polar Surface Area: 44 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 34.7±7.0 dyne/cm
Molar Volume: 134.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00804  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  9709
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1347
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 3.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  6.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  4.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1061 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.95
      Log Koc:  1.643 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.47  hours
    Half-Life from Model Lake :      274.7  hours   (11.45 days)

 Removal In Wastewater Treatment:
    Total removal:               5.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                3.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            7.11         1000       
   Water     52.6            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 380 hr

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