ChemSpider 2D Image | MFCD00781076 | C16H12N2O4

MFCD00781076

  • Molecular FormulaC16H12N2O4
  • Average mass296.277 Da
  • Monoisotopic mass296.079712 Da
  • ChemSpider ID630073

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2,6-dimethylphenyl)-4-nitro- [ACD/Index Name]
2-(2,6-Dimethylphenyl)-4-nitro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2,6-Dimethylphenyl)-4-nitro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2,6-Diméthylphényl)-4-nitro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2,6-Dimethyl-phenyl)-4-nitro-isoindole-1,3-dione
MFCD00781076
162228-86-6 [RN]
2-(2,6-dimethylphenyl)-4-nitro-2,3-dihydro-1H-isoindole-1,3-dione
2-(2,6-dimethylphenyl)-4-nitrobenzo[c]azolidine-1,3-dione
2-(2,6-dimethylphenyl)-4-nitroisoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11238002 [DBID]
MLS000702369 [DBID]
SMR000227011 [DBID]
ZINC00124891 [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: 490.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.71
    ACD/KOC (pH 5.5): 602.57
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.71
    ACD/KOC (pH 7.4): 602.57
    Polar Surface Area: 83 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 211.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-011  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  32.16
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4108
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2251  (months      )
   Biowin4 (Primary Survey Model) :   3.1748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2247
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6941
 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):  9.39E-007 Pa (7.04E-009 mm Hg)
  Log Koa (Koawin est  ): 10.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  0.00923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0243 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.747 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    :  229.5
      Log Koc:  2.361 

 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 = 1.296 (BCF = 19.76)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.983E+006  hours   (1.66E+005 days)
    Half-Life from Model Lake : 4.345E+007  hours   (1.811E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.117           13.5         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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