ChemSpider 2D Image | MFCD00057280 | C10H6N4O6

MFCD00057280

  • Molecular FormulaC10H6N4O6
  • Average mass278.178 Da
  • Monoisotopic mass278.028748 Da
  • ChemSpider ID134258

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

1-(2,4-Dinitro-phenylamino)-pyrrole-2,5-dione
1-[(2,4-Dinitrophenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[(2,4-Dinitrophenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[(2,4-Dinitrophényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-((2,4-dinitrophenyl)amino)-
1H-Pyrrole-2,5-dione, 1-[(2,4-dinitrophenyl)amino]- [ACD/Index Name]
20970-35-8 [RN]
MFCD00057280
N-(2,4-dinitroanilino)maleimide
1-(2,4-dinitroanilino)pyrrole-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS140685 [DBID]
AIDS-140685 [DBID]
NCI60_018660 [DBID]
NSC 653499 [DBID]
NSC653499 [DBID]
UPCMLD00WCRH1-265 [DBID]
ZINC04566262 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 460.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±31.5 °C
    Index of Refraction: 1.769
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.95
    ACD/KOC (pH 5.5): 109.38
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.95
    ACD/KOC (pH 7.4): 109.38
    Polar Surface Area: 141 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 110.1±3.0 dyne/cm
    Molar Volume: 154.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  1200
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8496.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0050
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2452  (months      )
   Biowin4 (Primary Survey Model) :   3.2296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0254
 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):  1.13E-006 Pa (8.45E-009 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9223 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.162 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.58
      Log Koc:  1.957 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+011  hours   (8.187E+009 days)
    Half-Life from Model Lake : 2.143E+012  hours   (8.931E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.48e-006       13.1         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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