ChemSpider 2D Image | 4-Nitro-2-phenethylisoindoline-1,3-dione | C16H12N2O4

4-Nitro-2-phenethylisoindoline-1,3-dione

  • Molecular FormulaC16H12N2O4
  • Average mass296.277 Da
  • Monoisotopic mass296.079712 Da
  • ChemSpider ID1678029

More details:

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

1H-Isoindole-1,3(2H)-dione, 4-nitro-2-(2-phenylethyl)- [ACD/Index Name]
340987-11-3 [RN]
4-Nitro-2-(2-phenylethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-Nitro-2-(2-phenylethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4-Nitro-2-(2-phényléthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
4-Nitro-2-phenethylisoindoline-1,3-dione
1H-isoindole-1,3(2H)-dione, 4-nitro-2-(2-phenylethyl)
4-nitro-2-(2-phenylethyl)benzo[c]azolidine-1,3-dione
4-nitro-2-(2-phenylethyl)isoindole-1,3-dione
4-Nitro-2-phenethyl-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02890228 [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: 491.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±26.8 °C
    Index of Refraction: 1.654
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.01
    ACD/KOC (pH 5.5): 1499.74
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.01
    ACD/KOC (pH 7.4): 1499.74
    Polar Surface Area: 83 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 63.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-011  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  5.127
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.007E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4842
   Biowin2 (Non-Linear Model)     :   0.2090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2974
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  9.37E-007 Pa (7.03E-009 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7977 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1258
      Log Koc:  3.100 

 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 = 2.015 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+008  hours   (4.425E+006 days)
    Half-Life from Model Lake : 1.158E+009  hours   (4.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0125          9.95         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.915           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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