ChemSpider 2D Image | 6-Oxo-6H-pyrido[1,2-a]quinoline-5-carbonitrile | C14H8N2O

6-Oxo-6H-pyrido[1,2-a]quinoline-5-carbonitrile

  • Molecular FormulaC14H8N2O
  • Average mass220.226 Da
  • Monoisotopic mass220.063660 Da
  • ChemSpider ID347157

More details:

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

6H-Benzo[c]quinolizine-5-carbonitrile, 6-oxo- [ACD/Index Name]
6-Oxo-6H-pyrido[1,2-a]chinolin-5-carbonitril [German] [ACD/IUPAC Name]
6-Oxo-6H-pyrido[1,2-a]quinoléine-5-carbonitrile [French] [ACD/IUPAC Name]
6-Oxo-6H-pyrido[1,2-a]quinoline-5-carbonitrile [ACD/IUPAC Name]
105098-91-7 [RN]
6-oxo-11-hydropyridino[1,2-a]quinoline-5-carbonitrile
6-oxobenzo[c]quinolizine-5-carbonitrile

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

AIDS055412 [DBID]
AIDS-055412 [DBID]
NCI60_032746 [DBID]
NSC691212 [DBID]
ZINC00086629 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 400.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.9±28.7 °C
    Index of Refraction: 1.713
    Molar Refractivity: 62.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.85
    ACD/KOC (pH 5.5): 216.52
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.85
    ACD/KOC (pH 7.4): 216.52
    Polar Surface Area: 44 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 160.5±5.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  5.275
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1441.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.312E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2191
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3065
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 12.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5084 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.215500 E-17 cm3/molecule-sec
      Half-Life =     5.318 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.5
      Log Koc:  2.055 

 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 = 1.659 (BCF = 45.64)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.162E+006  hours   (2.568E+005 days)
    Half-Life from Model Lake : 6.722E+007  hours   (2.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00106         5.18         1000       
   Water     10.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.6             8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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