ChemSpider 2D Image | 6H-Chromeno[4,3-b]quinolin-6-one | C16H9NO2

6H-Chromeno[4,3-b]quinolin-6-one

  • Molecular FormulaC16H9NO2
  • Average mass247.248 Da
  • Monoisotopic mass247.063324 Da
  • ChemSpider ID343115

More details:

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

6H-[1]Benzopyrano[4,3-b]quinolin-6-one [ACD/Index Name]
6H-Chromeno[4,3-b]chinolin-6-on [German] [ACD/IUPAC Name]
6H-Chroméno[4,3-b]quinoléin-6-one [French] [ACD/IUPAC Name]
6H-Chromeno[4,3-b]quinolin-6-one [ACD/IUPAC Name]
5100-81-2 [RN]
chromeno[4,3-b]quinolin-6-one

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

AIDS079950 [DBID]
AIDS-079950 [DBID]
AO-362/14638077 [DBID]
NCI60_028739 [DBID]
NSC680581 [DBID]
ZINC00382983 [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: 468.1±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.9±20.1 °C
    Index of Refraction: 1.720
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 402.49
    ACD/KOC (pH 5.5): 2547.22
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.55
    ACD/KOC (pH 7.4): 2547.61
    Polar Surface Area: 39 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 181.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-007 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):  28.46
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -7.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8040
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.2526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1491
 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):  8.31E-005 Pa (6.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4985 E-12 cm3/molecule-sec
      Half-Life =     1.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+004
      Log Koc:  4.274 

 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 = 0.945 (BCF = 8.817)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+006  hours   (6.706E+004 days)
    Half-Life from Model Lake : 1.756E+007  hours   (7.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0281          24.5         1000       
   Water     21.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 717 hr

    Click to predict properties on the Chemicalize site


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