ChemSpider 2D Image | Azaflavanone | C15H13NO

Azaflavanone

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID9064786

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

16619-14-0 [RN]
2,3-Dihydro-2-phenyl-4(1H)-quinolinone
2-Phenyl-2,3-dihydro-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Phényl-2,3-dihydro-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Phenyl-2,3-dihydro-4(1H)-quinolinone [ACD/IUPAC Name]
2-PHENYL-2,3-DIHYDRO-4-QUINOLONE
2-Phenyl-2,3-dihydroquinolin-4(1H)-one
4(1H)-Quinolinone, 2,3-dihydro-2-phenyl- [ACD/Index Name]
4(1H)-Quinolinone,2,3-dihydro-2-phenyl-
Azaflavanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/32132004 [DBID]
CCRIS 4693 [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: 410.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 169.0±28.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 385.85
    ACD/KOC (pH 5.5): 2471.30
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 385.95
    ACD/KOC (pH 7.4): 2471.95
    Polar Surface Area: 29 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 193.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  230.3
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.827E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5424
   Biowin2 (Non-Linear Model)     :   0.3268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0919
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5612
 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):  0.00539 Pa (4.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  0.0075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7380 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.4
      Log Koc:  2.911 

 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 = 0.405 (BCF = 2.54)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.228E+006  hours   (1.345E+005 days)
    Half-Life from Model Lake : 3.522E+007  hours   (1.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00223         2.24         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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