ChemSpider 2D Image | 2-Methyl-6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carbonitrile | C18H10N2O2

2-Methyl-6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carbonitrile

  • Molecular FormulaC18H10N2O2
  • Average mass286.284 Da
  • Monoisotopic mass286.074219 Da
  • ChemSpider ID834178

More details:

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

2-Methyl-6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-carbonitril [German] [ACD/IUPAC Name]
2-Methyl-6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carbonitrile [ACD/IUPAC Name]
2-Méthyl-6,11-dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indole-12-carbonitrile [French] [ACD/IUPAC Name]
Benzo[f]pyrido[1,2-a]indole-12-carbonitrile, 6,11-dihydro-2-methyl-6,11-dioxo- [ACD/Index Name]
MFCD04527771

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

ZINC00570984 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 82.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.20
ACD/KOC (pH 5.5): 1728.82
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.20
ACD/KOC (pH 7.4): 1728.82
Polar Surface Area: 62 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 209.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.2264
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -13.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9866
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2665
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9875
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 17.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  1.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9783 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1143
      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 = 1.560 (BCF = 36.35)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.888E+012  hours   (1.203E+011 days)
    Half-Life from Model Lake : 3.151E+013  hours   (1.313E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       2.98e-008       15.1         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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