ChemSpider 2D Image | 5-{3-[(4-Fluorobenzyl)oxy]propyl}-1H-imidazole | C13H15FN2O

5-{3-[(4-Fluorobenzyl)oxy]propyl}-1H-imidazole

  • Molecular FormulaC13H15FN2O
  • Average mass234.269 Da
  • Monoisotopic mass234.116837 Da
  • ChemSpider ID4927647

More details:

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

1H-Imidazole, 5-[3-[(4-fluorophenyl)methoxy]propyl]- [ACD/Index Name]
5-{3-[(4-Fluorbenzyl)oxy]propyl}-1H-imidazol [German] [ACD/IUPAC Name]
5-{3-[(4-Fluorobenzyl)oxy]propyl}-1H-imidazole [ACD/IUPAC Name]
5-{3-[(4-Fluorobenzyl)oxy]propyl}-1H-imidazole [French] [ACD/IUPAC Name]
4-[3-(4-Fluorobenzyloxy)propyl]-1H-imidazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 207.0±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.44
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 21.44
ACD/KOC (pH 7.4): 229.70
Polar Surface Area: 38 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 198.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-007  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  134.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.526E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4667
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0709
 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):  0.000953 Pa (7.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.000401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.0311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3051 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  676.8
      Log Koc:  2.830 

 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 = 1.403 (BCF = 25.28)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+005  hours   (4639 days)
    Half-Life from Model Lake : 1.215E+006  hours   (5.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0295          2.33         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.2             1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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