ChemSpider 2D Image | 1-(3-Nitro-phenyl)-pyrrole-2,5-dione | C10H6N2O4

1-(3-Nitro-phenyl)-pyrrole-2,5-dione

  • Molecular FormulaC10H6N2O4
  • Average mass218.166 Da
  • Monoisotopic mass218.032761 Da
  • ChemSpider ID206707

More details:

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

1-(3-Nitrophenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(3-NITROPHENYL)-1H-PYRROLE-2,5-DIONE [ACD/IUPAC Name]
1-(3-Nitrophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(3-Nitro-phenyl)-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-(3-nitrophenyl)- [ACD/Index Name]
7300-93-8 [RN]
(3-NITROPHENYL)MALEIMIDE
[7300-93-8] [RN]
1-(3-nitro-4-(piperidin-1-yl)phenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0006485.P001 [DBID]
CBMicro_006524 [DBID]
NSC39729 [DBID]
NSC525228 [DBID]
ZINC00102567 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 395.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.9±23.2 °C
    Index of Refraction: 1.667
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.30
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.30
    Polar Surface Area: 83 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 142.1±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.41E-007 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):  1642
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1080.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3386
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0793
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  9.88E-005 Pa (7.41E-007 mm Hg)
  Log Koa (Koawin est  ): 9.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.000586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.0448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3409 E-12 cm3/molecule-sec
      Half-Life =     3.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.59
      Log Koc:  1.629 

 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 = 0.149 (BCF = 1.408)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.704E+006  hours   (2.793E+005 days)
    Half-Life from Model Lake : 7.313E+007  hours   (3.047E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00406         51.6         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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