ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-(1H-imidazol-1-yl)-1-(2-pyridinyl)ethanol | C16H14FN3O

1-(4-Fluorophenyl)-2-(1H-imidazol-1-yl)-1-(2-pyridinyl)ethanol

  • Molecular FormulaC16H14FN3O
  • Average mass283.300 Da
  • Monoisotopic mass283.112091 Da
  • ChemSpider ID4463006

More details:

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

1-(4-Fluorophenyl)-2-(1H-imidazol-1-yl)-1-(2-pyridinyl)ethanol [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-(1H-imidazol-1-yl)-1-(2-pyridinyl)éthanol [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2-(1H-imidazol-1-yl)-1-(2-pyridinyl)ethanol [German] [ACD/IUPAC Name]
2-Pyridinemethanol, α-(4-fluorophenyl)-α-(1H-imidazol-1-ylmethyl)- [ACD/Index Name]
1-(4-FLUOROPHENYL)-2-(1H-IMIDAZOL-1-YL)-1-(PYRIDIN-2-YL)ETHAN-1-OL
1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)-1-(pyridin-2-yl)ethanol
1-(4-FLUOROPHENYL)-2-(IMIDAZOL-1-YL)-1-(PYRIDIN-2-YL)ETHANOL
1-(4-fluorophenyl)-2-imidazol-1-yl-1-pyridin-2-ylethanol
1-(4-Fluoro-phenyl)-2-imidazol-1-yl-1-pyridin-2-yl-ethanol
1-(4-fluorophenyl)-2-imidazolyl-1-(2-pyridyl)ethan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3991/0170074 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 271.0±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.30
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.10
ACD/KOC (pH 7.4): 182.88
Polar Surface Area: 51 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 230.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  332.4
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5358
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4344 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3575
      Log Koc:  3.553 

 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 = 0.800 (BCF = 6.316)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+010  hours   (1.061E+009 days)
    Half-Life from Model Lake : 2.778E+011  hours   (1.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.72e-005       5.91         1000       
   Water     24.7            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.88e+003 hr

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