ChemSpider 2D Image | MFCD03768413 | C20H13NO2

MFCD03768413

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID622098

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-(1,2-dihydro-5-acenaphthylenyl)- [ACD/Index Name]
2-(1,2-Dihydro-5-acenaphthylenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,2-Dihydro-5-acenaphthylenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1,2-Dihydro-5-acénaphtylényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1,2-Dihydroacenaphthylen-5-yl)isoindoline-1,3-dione
Isoindole-1,3-dione, 2-acenaphthen-5-yl-
MFCD03768413
2-(1,2-dihydroacenaphthylen-5-yl)-1H-isoindole-1,3(2H)-dione
2-(1,2-dihydroacenaphthylen-5-yl)isoindole-1,3-dione
2-acenaphthen-5-ylbenzo[c]azolidine-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3134/0132505 [DBID]
ZINC00106729 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 543.4±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 265.6±24.7 °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: 4.37
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.77
ACD/KOC (pH 5.5): 3196.82
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.77
ACD/KOC (pH 7.4): 3196.82
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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-011  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  0.5512
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0751
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1533
 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):  1.05E-006 Pa (7.89E-009 mm Hg)
  Log Koa (Koawin est  ): 11.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.1663 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.685 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7347
      Log Koc:  3.866 

 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 = 3.224 (BCF = 1674)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+004  hours   (1558 days)
    Half-Life from Model Lake : 4.079E+005  hours   (1.7E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0208          0.679        1000       
   Water     10.7            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  30.4            8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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