ChemSpider 2D Image | 4,5-Dihydro-11H-5a,11-diaza-indeno[7,1-ab]fluoren-6-one | C17H12N2O

4,5-Dihydro-11H-5a,11-diaza-indeno[7,1-ab]fluoren-6-one

  • Molecular FormulaC17H12N2O
  • Average mass260.290 Da
  • Monoisotopic mass260.094971 Da
  • ChemSpider ID741783

More details:

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

4,5-Dihydro-11H-5a,11-diaza-indeno[7,1-ab]fluoren-6-one
4,5-Dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]chinolin-7(12H)-on [German] [ACD/IUPAC Name]
4,5-Dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinoléin-7(12H)-one [French] [ACD/IUPAC Name]
4,5-Dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7(12H)-one [ACD/IUPAC Name]
4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7-one
Indolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7(12H)-one, 4,5-dihydro- [ACD/Index Name]
128099-86-5 [RN]
3,12- Diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(18),2(10),4(9),5,7,15(19),16-heptaen-11-one
AC1LI4UO
AGN-PC-0JWZAO
More...

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

AO-476/41275079 [DBID]
BAS 13120346 [DBID]
ZINC00383344 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 558.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±27.9 °C
Index of Refraction: 1.812
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.63
ACD/KOC (pH 5.5): 834.26
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.67
ACD/KOC (pH 7.4): 834.58
Polar Surface Area: 36 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 177.5±5.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-010  (Modified Grain method)
    Subcooled liquid VP: 7.62E-008 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):  66.06
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6416
 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):  1.02E-005 Pa (7.62E-008 mm Hg)
  Log Koa (Koawin est  ): 12.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9025 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5703
      Log Koc:  3.756 

 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 = 0.550 (BCF = 3.55)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+009  hours   (5.639E+007 days)
    Half-Life from Model Lake : 1.476E+010  hours   (6.151E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000128        2.12         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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