ChemSpider 2D Image | 6-oxo-1-(3-(trifluoromethyl)benzyl)-1,6-dihydropyridine-3-carbaldehyde | C14H10F3NO2

6-oxo-1-(3-(trifluoromethyl)benzyl)-1,6-dihydropyridine-3-carbaldehyde

  • Molecular FormulaC14H10F3NO2
  • Average mass281.230 Da
  • Monoisotopic mass281.066376 Da
  • ChemSpider ID21267880

More details:

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

3-Pyridinecarboxaldehyde, 1,6-dihydro-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
6-oxo-1-(3-(trifluoromethyl)benzyl)-1,6-dihydropyridine-3-carbaldehyde
6-Oxo-1-[3-(trifluormethyl)benzyl]-1,6-dihydro-3-pyridincarbaldehyd [German] [ACD/IUPAC Name]
6-Oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarbaldehyde [ACD/IUPAC Name]
6-Oxo-1-[3-(trifluorométhyl)benzyl]-1,6-dihydro-3-pyridinecarbaldéhyde [French] [ACD/IUPAC Name]
952183-57-2 [RN]
1,6-Dihydro-6-oxo-1-[3-(trifluoromethyl)benzyl]pyridine-3-carboxaldehyde
6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbaldehyde
6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carbaldehyde
6-OXO-1-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}PYRIDINE-3-CARBALDEHYDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.0 g/cm3
    Boiling Point: 397.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±0.0 kJ/mol
    Flash Point: 194.5±0.0 °C
    Index of Refraction: 1.592
    Molar Refractivity: 66.7±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.81
    ACD/KOC (pH 5.5): 191.26
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.81
    ACD/KOC (pH 7.4): 191.26
    Polar Surface Area: 37 Å2
    Polarizability: 26.4±0.0 10-24cm3
    Surface Tension: 51.8±0.0 dyne/cm
    Molar Volume: 197.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  575.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5880
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0328  (months      )
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4614
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2189
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0066 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2293
      Log Koc:  3.360 

 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 = 0.596 (BCF = 3.947)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.721E+007  hours   (4.051E+006 days)
    Half-Life from Model Lake : 1.061E+009  hours   (4.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.9e-005        7.09         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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