ChemSpider 2D Image | 6,7-Dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione | C14H9NO2

6,7-Dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC14H9NO2
  • Average mass223.227 Da
  • Monoisotopic mass223.063324 Da
  • ChemSpider ID766261

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- [ACD/Index Name]
6,7-Dihydro-1H-indeno[6,7,1-def]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
6,7-Dihydro-1H-indéno[6,7,1-def]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6,7-Dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
1,2-Dihydro-6-aza-cyclopenta[cd]phenalene-5,7-dione
5702-86-3 [RN]
c14h9no2

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

BAS 04847082 [DBID]
BIM-0001364.P001 [DBID]
CBMicro_001322 [DBID]
ZINC00446417 [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: 517.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 233.4±30.3 °C
    Index of Refraction: 1.758
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.14
    ACD/KOC (pH 5.5): 142.10
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.11
    ACD/KOC (pH 7.4): 141.57
    Polar Surface Area: 46 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 153.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-011  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  7.398
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -7.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7506
   Biowin2 (Non-Linear Model)     :   0.7297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 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):  9.63E-007 Pa (7.22E-009 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0959 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.999 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    :  409.5
      Log Koc:  2.612 

 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 = 1.591 (BCF = 38.96)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+006  hours   (6.8E+004 days)
    Half-Life from Model Lake :  1.78E+007  hours   (7.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.17            8            1000       
   Water     16.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.348           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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