ChemSpider 2D Image | 6-(4-Formylphenyl)nicotinaldehyde | C13H9NO2

6-(4-Formylphenyl)nicotinaldehyde

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID2045236

More details:

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

3-Pyridinecarboxaldehyde, 6-(4-formylphenyl)- [ACD/Index Name]
6-(4-Formylphenyl)nicotinaldehyd [German] [ACD/IUPAC Name]
6-(4-Formylphenyl)nicotinaldehyde [ACD/IUPAC Name]
6-(4-Formylphényl)nicotinaldéhyde [French] [ACD/IUPAC Name]
885950-11-8 [RN]
1049742-69-9 [RN]
3-PYRIDINECARBOXALDEHYDE,6-(4-FORMYLPHENYL)-
4-(5-formyl(pyridin-2-yl))benzaldehyde
6-(4-formylphenyl)pyridine-3-carbaldehyde
formylphenylnicotinaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884525 [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: 406.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 201.9±33.8 °C
    Index of Refraction: 1.650
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.87
    ACD/KOC (pH 5.5): 274.04
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.88
    ACD/KOC (pH 7.4): 274.17
    Polar Surface Area: 47 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 171.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-005 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):  745.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19820 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   1.31E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0617
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9306
   Biowin6 (MITI Non-Linear Model):   0.9086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0543
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0831 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.7
      Log Koc:  2.387 

 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 = 0.842 (BCF = 6.954)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.495E+007  hours   (2.706E+006 days)
    Half-Life from Model Lake : 7.086E+008  hours   (2.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.000129        7.32         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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