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Search term: CKEKFQLHCAZGSP-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | DD6205700 | C8H6F3N3

DD6205700

  • Molecular FormulaC8H6F3N3
  • Average mass201.148 Da
  • Monoisotopic mass201.051376 Da
  • ChemSpider ID18253

More details:

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

1H-Benzimidazol-5-amine, 2-(trifluoromethyl)- [ACD/Index Name]
2-(Trifluormethyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
2-(Trifluorométhyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
2-(Trifluoromethyl)-1H-benzo[d]imidazol-5-amine
3671-66-7 [RN]
5-Amino-2-(trifluoromethyl)benzimidazole
DD6205700
[3671-66-7] [RN]
2-(Trifluoromethyl)-1H-1,3-benzimidazol-6-amine dihydrochloride
More...

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

MFCD01632182 [DBID]
579483_ALDRICH [DBID]
BAS 01561874 [DBID]
BRN 0959064 [DBID]
ChemDiv3_006760 [DBID]
ZERO/008333 [DBID]
ZINC00873419 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      25-36/37/38 Alfa Aesar B22770
      26-36/37-45 Alfa Aesar B22770
      6.1 Alfa Aesar B22770
      Danger Alfa Aesar B22770
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B22770
      H301-H315-H319-H335 Alfa Aesar B22770
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar B22770

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

Density: 1.5±0.1 g/cm3
Boiling Point: 353.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.3±27.9 °C
Index of Refraction: 1.618
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.91
ACD/KOC (pH 5.5): 191.56
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.10
ACD/KOC (pH 7.4): 194.96
Polar Surface Area: 55 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 130.9±3.0 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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  3479
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1540.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1024
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1067  (months      )
   Biowin4 (Primary Survey Model) :   3.1747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.00803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7121 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.348E+005  hours   (3.062E+004 days)
    Half-Life from Model Lake : 8.017E+006  hours   (3.34E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0111          4.3          1000       
   Water     39.3            1.44e+003    1000       
   Soil      60.6            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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