ChemSpider 2D Image | 6-Phenyl-1,2-dihydro-6-aza-cyclopenta[cd]phenalene-5,7-dione | C20H13NO2

6-Phenyl-1,2-dihydro-6-aza-cyclopenta[cd]phenalene-5,7-dione

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID714402

More details:

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

1H-Indeno[6,7,1-def]isoquinoline-1,3(2H)-dione, 6,7-dihydro-2-phenyl- [ACD/Index Name]
2-Phenyl-6,7-dihydro-1H-indeno[6,7,1-def]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Phényl-6,7-dihydro-1H-indéno[6,7,1-def]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Phenyl-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
6-Phenyl-1,2-dihydro-6-aza-cyclopenta[cd]phenalene-5,7-dione
77989-01-6 [RN]
MFCD00398733

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

BAS 00395038 [DBID]
MLS000562268 [DBID]
SMR000174823 [DBID]
ZINC00331942 [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: 553.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 272.2±22.5 °C
    Index of Refraction: 1.762
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 235.80
    ACD/KOC (pH 5.5): 1734.29
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.24
    ACD/KOC (pH 7.4): 1744.84
    Polar Surface Area: 37 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 212.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.6866
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.457E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8425
   Biowin2 (Non-Linear Model)     :   0.8470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0482
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 10.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0125 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2694
      Log Koc:  3.430 

 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 = 2.137 (BCF = 137)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+005  hours   (1.529E+004 days)
    Half-Life from Model Lake : 4.004E+006  hours   (1.668E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.184           6.58         1000       
   Water     15.7            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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