ChemSpider 2D Image | 6-(4-Fluorophenyl)nicotinaldehyde | C12H8FNO

6-(4-Fluorophenyl)nicotinaldehyde

  • Molecular FormulaC12H8FNO
  • Average mass201.196 Da
  • Monoisotopic mass201.058990 Da
  • ChemSpider ID14441539

More details:

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

3-Pyridinecarboxaldehyde, 6-(4-fluorophenyl)- [ACD/Index Name]
6-(4-Fluorophenyl)nicotinaldehyde [ACD/IUPAC Name]
6-(4-Fluorophényl)nicotinaldéhyde [French] [ACD/IUPAC Name]
6-(4-Fluorophenyl)pyridine-3-carbaldehyde
6-(4-Fluorphenyl)nicotinaldehyd [German] [ACD/IUPAC Name]
MFCD04115445 [MDL number]
[135958-93-9] [RN]
135958-93-9 [RN]
3-Pyridinecarboxaldehyde,6-(4-fluorophenyl)-
5-formyl-2-(4-fluorophenyl)pyridine
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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: 337.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 157.8±25.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.26
    ACD/KOC (pH 5.5): 418.09
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.31
    ACD/KOC (pH 7.4): 418.75
    Polar Surface Area: 30 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 163.8±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000447 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):  324.9
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5815.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0282
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1558  (months      )
   Biowin4 (Primary Survey Model) :   3.7488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5664
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9317
 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):  0.0596 Pa (0.000447 mm Hg)
  Log Koa (Koawin est  ): 9.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7788 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1999
      Log Koc:  3.301 

 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 = 1.214 (BCF = 16.38)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.178E+005  hours   (4908 days)
    Half-Life from Model Lake : 1.285E+006  hours   (5.355E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0371          13.7         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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