ChemSpider 2D Image | Benzo[e]isochromeno[4,3-b]indol-5(13H)-one | C19H11NO2

Benzo[e]isochromeno[4,3-b]indol-5(13H)-one

  • Molecular FormulaC19H11NO2
  • Average mass285.296 Da
  • Monoisotopic mass285.078979 Da
  • ChemSpider ID73855

More details:

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

Benzo[e][2]benzopyrano[4,3-b]indol-5(13H)-one [ACD/Index Name]
Benzo[e]isochromeno[4,3-b]indol-5(13H)-on [German] [ACD/IUPAC Name]
Benzo[e]isochromeno[4,3-b]indol-5(13H)-one [ACD/IUPAC Name]
Benzo[e]isochroméno[4,3-b]indol-5(13H)-one [French] [ACD/IUPAC Name]
13H-benzo[e]isochromeno[4,3-b]indol-5-one
5,13-Dihydro-5-oxobenzo(e)(2)benzopyrano(4,3-b)indole
5-Oxo-5,13-dihydrobenzo(e)(2)benzopyrano(4,3-b)indole
5-Oxo-5H-benzo(e)isochromeno(4,3-b)indole
7374-66-5 [RN]
76669-83-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0813903 [DBID]
R 47 [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: 576.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±21.5 °C
Index of Refraction: 1.801
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4177.14
ACD/KOC (pH 5.5): 13596.25
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4177.14
ACD/KOC (pH 7.4): 13596.25
Polar Surface Area: 42 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 200.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-011  (Modified Grain method)
    Subcooled liquid VP: 7.07E-009 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):  2.042
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.9542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  9.43E-007 Pa (7.07E-009 mm Hg)
  Log Koa (Koawin est  ): 11.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8725 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+005
      Log Koc:  5.071 

 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 = 1.783 (BCF = 60.71)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+007  hours   (5.739E+005 days)
    Half-Life from Model Lake : 1.503E+008  hours   (6.261E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0649          6.13         1000       
   Water     13.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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