ChemSpider 2D Image | 2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-imidazole | C7H2F12N2

2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-imidazole

  • Molecular FormulaC7H2F12N2
  • Average mass342.085 Da
  • Monoisotopic mass342.002625 Da
  • ChemSpider ID169215

More details:

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

1H-Imidazole, 2,5-dihydro-2,2,5,5-tetrakis(trifluoromethyl)- [ACD/Index Name]
2,2,5,5-Tetrakis(trifluormethyl)-2,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2,2,5,5-Tetrakis(trifluoromethyl)-2,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2,2,5,5-Tétrakis(trifluorométhyl)-2,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
114611-60-8 [RN]
13135-13-2 [RN]
2,2,5,5-Tetrakis(trifluoromethyl)-3-imidazoline
TTFMI

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

Density: 1.8±0.1 g/cm3
Boiling Point: 152.8±40.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 46.2±27.3 °C
Index of Refraction: 1.335
Molar Refractivity: 40.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 786.27
ACD/KOC (pH 5.5): 4113.87
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 786.27
ACD/KOC (pH 7.4): 4113.87
Polar Surface Area: 24 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 18.5±7.0 dyne/cm
Molar Volume: 193.3±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.466
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.503E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  1.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0084  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9930  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3844
 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):  668 Pa (5.01 mm Hg)
  Log Koa (Koawin est  ): 1.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-009 
       Octanol/air (Koa) model:  1.8E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-007 
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  1.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5272 E-12 cm3/molecule-sec
      Half-Life =     7.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+005
      Log Koc:  5.115 

 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 = 2.176 (BCF = 150)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.83 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.888  hours
    Half-Life from Model Lake :      175.7  hours   (7.32 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    10.91  percent
    Total to Air:               88.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.8            168          1000       
   Water     51.5            4.32e+003    1000       
   Soil      1.76            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 177 hr

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