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ChemSpider 2D Image | 4-[2-Chloro-4-(4-fluorophenyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]pyridine | C23H19ClFN3

4-[2-Chloro-4-(4-fluorophenyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]pyridine

  • Molecular FormulaC23H19ClFN3
  • Average mass391.868 Da
  • Monoisotopic mass391.125153 Da
  • ChemSpider ID16354075

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.2±0.0 g/cm3
Boiling Point: 547.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 82.7±0.0 kJ/mol
Flash Point: 284.8±0.0 °C
Index of Refraction: 1.620
Molar Refractivity: 112.9±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5925.16
ACD/KOC (pH 5.5): 17351.50
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6057.11
ACD/KOC (pH 7.4): 17737.88
Polar Surface Area: 31 Å2
Polarizability: 44.8±0.0 10-24cm3
Surface Tension: 43.8±0.0 dyne/cm
Molar Volume: 321.0±0.0 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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 7.93E-010 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):  0.01005
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4032
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3137
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0173
 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):  1.06E-007 Pa (7.93E-010 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.4 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5669 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.989E+006
      Log Koc:  6.954 

 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 = 4.290 (BCF = 1.949e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+007  hours   (6.346E+005 days)
    Half-Life from Model Lake : 1.661E+008  hours   (6.923E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0165          5.51         1000       
   Water     0.982           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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