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ChemSpider 2D Image | 6-Chloro-4-iodo-2-(trifluoromethyl)-1H-benzimidazole | C8H3ClF3IN2

6-Chloro-4-iodo-2-(trifluoromethyl)-1H-benzimidazole

  • Molecular FormulaC8H3ClF3IN2
  • Average mass346.475 Da
  • Monoisotopic mass345.898132 Da
  • ChemSpider ID171924

More details:

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

1H-Benzimidazole, 6-chloro-4-iodo-2-(trifluoromethyl)- [ACD/Index Name]
6-Chlor-4-iod-2-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
6-Chloro-4-iodo-2-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
6-Chloro-4-iodo-2-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
6-Chloro-4-iodo-2-(trifluoromethyl)benzimidazole
89427-01-0 [RN]
Benzimidazole, 6-chloro-4-iodo-2-(trifluoromethyl)-
BENZO[D]IMIDAZOLE,6-CHLORO-4-IODO-2-(TRIFLUOROMETHYL)-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 377.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 182.1±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.42
ACD/KOC (pH 5.5): 2079.13
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 162.67
ACD/KOC (pH 7.4): 1111.02
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 162.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    Subcooled liquid VP: 6.39E-006 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):  2.451
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8789
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  0.000852 Pa (6.39E-006 mm Hg)
  Log Koa (Koawin est  ): 8.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.0089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3279 E-12 cm3/molecule-sec
      Half-Life =     8.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2063
      Log Koc:  3.315 

 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 = 2.387 (BCF = 243.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1994  hours   (83.09 days)
    Half-Life from Model Lake : 2.191E+004  hours   (913 days)

 Removal In Wastewater Treatment:
    Total removal:              30.54  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.19  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           193          1000       
   Water     5.31            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 5.82e+003 hr

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