ChemSpider 2D Image | 1-(3,5-Difluorobenzyl)-1H-imidazole | C10H8F2N2

1-(3,5-Difluorobenzyl)-1H-imidazole

  • Molecular FormulaC10H8F2N2
  • Average mass194.181 Da
  • Monoisotopic mass194.065552 Da
  • ChemSpider ID10004948

More details:

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

1-(3,5-Difluorbenzyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(3,5-Difluorobenzyl)-1H-imidazole [ACD/IUPAC Name]
1-(3,5-Difluorobenzyl)-1H-imidazole [French] [ACD/IUPAC Name]
1-[(3,5-difluorophenyl)methyl]-1H-imidazole
170166-01-5 [RN]
1H-Imidazole, 1-[(3,5-difluorophenyl)methyl]- [ACD/Index Name]
1-(3,5-Difluorobenzyl)imidazole
atoms 14 bonds 15
CHEMBL446946
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL446946/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 297.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 133.5±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 21.86
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 195.40
Polar Surface Area: 18 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 157.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    Subcooled liquid VP: 0.00112 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):  225.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9649
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9562  (months      )
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2562
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 6.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  3.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  2.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5362 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1741
      Log Koc:  3.241 

 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 = 1.390 (BCF = 24.56)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.03  hours   (3.918 days)
    Half-Life from Model Lake :       1143  hours   (47.61 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.21            5.76         1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.237           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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