ChemSpider 2D Image | 2-Heptyl-4-oxo-1,4-dihydro-3-quinolinecarbaldehyde | C17H21NO2

2-Heptyl-4-oxo-1,4-dihydro-3-quinolinecarbaldehyde

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID8075792

More details:

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

2-Heptyl-4-oxo-1,4-dihydro-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
2-Heptyl-4-oxo-1,4-dihydro-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Heptyl-4-oxo-1,4-dihydro-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde
3-Quinolinecarboxaldehyde, 2-heptyl-1,4-dihydro-4-oxo- [ACD/Index Name]
402718-53-0 [RN]
[402718-53-0] [RN]
2-heptyl-1,4-dihydro-4-oxo-3-quinolinecarbaldehyde
2-heptyl-1,4-dihydro-4-oxo-3-Quinolinecarboxaldehyde
2-HEPTYL-4-OXO-1H-QUINOLINE-3-CARBALDEHYDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.1±45.0 °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: 140.6±28.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4033.91
    ACD/KOC (pH 5.5): 13260.63
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4034.16
    ACD/KOC (pH 7.4): 13261.46
    Polar Surface Area: 46 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 244.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 4.12E-006 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):  9.338
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.131 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7845
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6061
   Biowin6 (MITI Non-Linear Model):   0.5298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3341
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7357 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.3
      Log Koc:  2.472 

 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 = 1.421 (BCF = 26.35)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.939E+007  hours   (2.891E+006 days)
    Half-Life from Model Lake : 7.569E+008  hours   (3.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000298        3.5          1000       
   Water     15.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 792 hr

    Click to predict properties on the Chemicalize site


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