ChemSpider 2D Image | 2-(4-Nitrophenyl)-1H-benzo[f]isoindole-1,3(2H)-dione | C18H10N2O4

2-(4-Nitrophenyl)-1H-benzo[f]isoindole-1,3(2H)-dione

  • Molecular FormulaC18H10N2O4
  • Average mass318.283 Da
  • Monoisotopic mass318.064056 Da
  • ChemSpider ID2781937

More details:






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

1H-Benz[f]isoindole-1,3(2H)-dione, 2-(4-nitrophenyl)- [ACD/Index Name]
2-(4-Nitrophenyl)-1H-benzo[f]isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-1H-benzo[f]isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Nitrophényl)-1H-benzo[f]isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-nitrophenyl)naphtho[2,3-c]azoline-1,3-dione

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

A0479/0022182 [DBID]
EU-0017297 [DBID]
ZINC04125216 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±30.7 °C
Index of Refraction: 1.748
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.70
ACD/KOC (pH 5.5): 2279.85
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.70
ACD/KOC (pH 7.4): 2279.85
Polar Surface Area: 83 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  4.873
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3402
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3323
 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):  5.59E-008 Pa (4.19E-010 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.7 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8514 E-12 cm3/molecule-sec
      Half-Life =     1.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.029 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    :  913.2
      Log Koc:  2.961 

 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 = 1.918 (BCF = 82.84)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.146E+007  hours   (2.144E+006 days)
    Half-Life from Model Lake : 5.613E+008  hours   (2.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.213           26.1         1000       
   Water     13.4            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.765           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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