ChemSpider 2D Image | 6,11-dihydro-6,11-dioxo-N-phenylbenzo[f]pyrido[1,2-a]indole-12-carboxamide | C23H14N2O3

6,11-dihydro-6,11-dioxo-N-phenylbenzo[f]pyrido[1,2-a]indole-12-carboxamide

  • Molecular FormulaC23H14N2O3
  • Average mass366.369 Da
  • Monoisotopic mass366.100433 Da
  • ChemSpider ID69052

More details:

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

221-533-7 [EINECS]
3135-54-4 [RN]
6,11-dihydro-6,11-dioxo-N-phenylbenzo[f]pyrido[1,2-a]indole-12-carboxamide
6,11-Dioxo-N-phenyl-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-carboxamid [German] [ACD/IUPAC Name]
6,11-Dioxo-N-phenyl-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carboxamide [ACD/IUPAC Name]
6,11-Dioxo-N-phényl-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carboxamide [French] [ACD/IUPAC Name]
Benzo[f]pyrido[1,2-a]indole-12-carboxamide, 6,11-dihydro-6,11-dioxo-N-phenyl- [ACD/Index Name]
1-Phenylcarbamoyl-2,3-phthaloylpyrrocoline
6,11-Dihydro-6,11-dioxo-N-phenylbenzo(f)pyrido(1,2-a)indole-12-carboxamide

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: 1.718
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 370.55
ACD/KOC (pH 5.5): 2400.97
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 370.55
ACD/KOC (pH 7.4): 2400.97
Polar Surface Area: 68 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 267.4±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-014  (Modified Grain method)
    Subcooled liquid VP: 4.01E-011 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):  0.04177
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -18.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.8007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0911
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5380
 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):  5.35E-009 Pa (4.01E-011 mm Hg)
  Log Koa (Koawin est  ): 23.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  561 
       Octanol/air (Koa) model:  3.59E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8450 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2610
      Log Koc:  3.417 

 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 = 2.032 (BCF = 107.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+017  hours   (6.397E+015 days)
    Half-Life from Model Lake : 1.675E+018  hours   (6.978E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.97e-009       5.15         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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