ChemSpider 2D Image | PD-169316 | C20H13FN4O2

PD-169316

  • Molecular FormulaC20H13FN4O2
  • Average mass360.341 Da
  • Monoisotopic mass360.102264 Da
  • ChemSpider ID4550

More details:






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

152121-53-4 [RN]
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole
4-[4-(4-Fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-2-(4-nitrophényl)-1H-imidazol-5-yl]pyridine [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridin [German] [ACD/IUPAC Name]
GX3Y2V80CV
MFCD12405019 [MDL number]
PD-169316
Pyridine, 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]- [ACD/Index Name]
[152121-53-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 169316 [DBID]
Bio1_000305 [DBID]
Bio1_000794 [DBID]
Bio1_001283 [DBID]
CBiol_002019 [DBID]
EU-0100401 [DBID]
nchembio.83-comp12 [DBID]
P9248_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1564.52
ACD/KOC (pH 5.5): 6630.06
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1644.21
ACD/KOC (pH 7.4): 6967.78
Polar Surface Area: 87 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 266.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-014  (Modified Grain method)
    Subcooled liquid VP: 2.83E-011 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):  0.5881
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   1.14E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4650
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1179
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  8.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8110 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.993E+005
      Log Koc:  6.000 

 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 = 2.519 (BCF = 330.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+011  hours   (4.54E+009 days)
    Half-Life from Model Lake : 1.189E+012  hours   (4.953E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000958        6.61         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.69            3.89e+004    0          
     Persistence Time: 8.17e+003 hr




                    

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