ChemSpider 2D Image | 2-Benzo[1,3]dioxol-5-ylmethyl-benzo[de]isoquinoline-1,3-dione | C20H13NO4

2-Benzo[1,3]dioxol-5-ylmethyl-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC20H13NO4
  • Average mass331.322 Da
  • Monoisotopic mass331.084473 Da
  • ChemSpider ID2129125

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
2-(1,3-Benzodioxol-5-ylmethyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylméthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-Benzo[1,3]dioxol-5-ylmethyl-benzo[de]isoquinoline-1,3-dione
112632-96-9 [RN]
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
2-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
3-[(2H-1,3-benzodioxol-5-yl)methyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
321979-19-5 [RN]

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

BAS 00533659 [DBID]
BIM-0024887.P001 [DBID]
CBMicro_024874 [DBID]
EU-0069801 [DBID]
ZINC04069967 [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: 546.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.0±24.3 °C
    Index of Refraction: 1.736
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.51
    ACD/KOC (pH 5.5): 1295.57
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.51
    ACD/KOC (pH 7.4): 1295.57
    Polar Surface Area: 56 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 226.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.65E-010 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):  0.2517
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8536
   Biowin2 (Non-Linear Model)     :   0.9427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1549
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2059
 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):  4.87E-008 Pa (3.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.6 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5378 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2045
      Log Koc:  3.311 

 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 = 2.360 (BCF = 228.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.173E+009  hours   (2.156E+008 days)
    Half-Life from Model Lake : 5.644E+010  hours   (2.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00574         3.4          1000       
   Water     11.2            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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