ChemSpider 2D Image | 2-[2-(4-Nitrophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione | C16H12N2O5

2-[2-(4-Nitrophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC16H12N2O5
  • Average mass312.277 Da
  • Monoisotopic mass312.074615 Da
  • ChemSpider ID273872

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(4-nitrophenoxy)ethyl]- [ACD/Index Name]
2-[2-(4-Nitrophenoxy)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Nitrophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Nitrophénoxy)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(4-nitrophenoxy)ethyl]isoindole-1,3-dione
2-[2-(4-Nitro-phenoxy)-ethyl]-isoindole-1,3-dione
98395-61-0 [RN]
p-(2-phthalimidoethoxy)nitrobenzene

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

NSC212139 [DBID]
ZINC00187633 [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: 520.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.5±24.6 °C
    Index of Refraction: 1.644
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.18
    ACD/KOC (pH 5.5): 961.45
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.18
    ACD/KOC (pH 7.4): 961.45
    Polar Surface Area: 92 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 220.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  10.34
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.822E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4257
   Biowin2 (Non-Linear Model)     :   0.1563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0886
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       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 =  38.8475 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.9
      Log Koc:  2.713 

 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 = 1.656 (BCF = 45.25)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+009  hours   (8.469E+007 days)
    Half-Life from Model Lake : 2.217E+010  hours   (9.239E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0015          6.61         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.33            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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