ChemSpider 2D Image | Benzo[f]pyrido[1,2-a]indole-6,11-dione | C16H9NO2

Benzo[f]pyrido[1,2-a]indole-6,11-dione

  • Molecular FormulaC16H9NO2
  • Average mass247.248 Da
  • Monoisotopic mass247.063324 Da
  • ChemSpider ID9239876

More details:

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

Benzo[f]pyrido[1,2-a]indol-6,11-dion [German] [ACD/IUPAC Name]
Benzo[f]pyrido[1,2-a]indole-6,11-dione [ACD/Index Name] [ACD/IUPAC Name]
Benzo[f]pyrido[1,2-a]indole-6,11-dione [French] [ACD/IUPAC Name]
naphtho[2,3-b]indolizine-6,11-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.66
ACD/KOC (pH 5.5): 2265.46
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.66
ACD/KOC (pH 7.4): 2265.46
Polar Surface Area: 39 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 181.5±7.0 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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.8336
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.1965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8066
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  1.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9218 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1142
      Log Koc:  3.058 

 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 = 1.488 (BCF = 30.75)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+010  hours   (1.191E+009 days)
    Half-Life from Model Lake : 3.119E+011  hours   (1.3E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.15e-007       4.28         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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