ChemSpider 2D Image | MFCD00786063 | C18H12N2O2

MFCD00786063

  • Molecular FormulaC18H12N2O2
  • Average mass288.300 Da
  • Monoisotopic mass288.089874 Da
  • ChemSpider ID2127083

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(3-pyridinylmethyl)- [ACD/Index Name]
2-(3-PYRIDINYLMETHYL)-1H-BENZO(DE)ISOQUINOLINE-1,3(2H)-DIONE
2-(3-Pyridinylmethyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Pyridinylméthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Pyridinylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(pyridin-3-ylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
MFCD00786063
112632-96-9 [RN]
2-(3-pyridylmethyl)benzo[de]isoquinoline-1,3-quinone
2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/11136004 [DBID]
EU-0069791 [DBID]
ZINC04030063 [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: 517.7±33.0 °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: 266.9±25.4 °C
    Index of Refraction: 1.726
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 50.56
    ACD/KOC (pH 5.5): 551.12
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.29
    ACD/KOC (pH 7.4): 646.29
    Polar Surface Area: 50 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 208.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  105.1
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.962E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4557
   Biowin2 (Non-Linear Model)     :   0.0616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0483 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6566
      Log Koc:  3.817 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+009  hours   (1.785E+008 days)
    Half-Life from Model Lake : 4.675E+010  hours   (1.948E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000595        9.15         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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