ChemSpider 2D Image | 1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole | C21H14F4N2

1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole

  • Molecular FormulaC21H14F4N2
  • Average mass370.343 Da
  • Monoisotopic mass370.109314 Da
  • ChemSpider ID411887

More details:

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

1-(2,6-Difluorbenzyl)-2-(2,6-difluorphenyl)-4-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole [ACD/IUPAC Name]
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophényl)-4-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methyl- [ACD/Index Name]
199594-65-5 [RN]
1H-Benzimidazole, 2-(2,6-difluorophenyl)-1-((2,6-difluorophenyl)methyl)-4-methyl-
1H-BENZIMIDAZOLE,2-(2,6-DIFLUOROPHENYL)-1-[(2,6-DIFLUOROPHENYL)METHYL]-4-METHYL-
2-(2,6-Difluorophenyl)-1-((2,6-difluorophenyl)methyl)-4-methylbenzimidazole
benzimidazole analogue, 1
T50

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

AIDS058868 [DBID]
AIDS-058868 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.5±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7956.71
ACD/KOC (pH 5.5): 21545.51
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7980.86
ACD/KOC (pH 7.4): 21610.90
Polar Surface Area: 18 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 282.7±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-010  (Modified Grain method)
    Subcooled liquid VP: 5.16E-008 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):  0.01071
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -5.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6141
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6781  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2604
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4019
 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):  6.88E-006 Pa (5.16E-008 mm Hg)
  Log Koa (Koawin est  ): 11.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9032 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.584E+006
      Log Koc:  6.554 

 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 = 4.384 (BCF = 2.421e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+004  hours   (473.3 days)
    Half-Life from Model Lake : 1.241E+005  hours   (5170 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0185          5.47         1000       
   Water     0.938           4.32e+003    1000       
   Soil      44.6            8.64e+003    1000       
   Sediment  54.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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