ChemSpider 2D Image | [(6-Nitro-1,3-benzodioxol-5-yl)methylene]malononitrile | C11H5N3O4

[(6-Nitro-1,3-benzodioxol-5-yl)methylene]malononitrile

  • Molecular FormulaC11H5N3O4
  • Average mass243.175 Da
  • Monoisotopic mass243.028000 Da
  • ChemSpider ID617296

More details:

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

[(6-Nitro-1,3-benzodioxol-5-yl)methylen]malononitril [German] [ACD/IUPAC Name]
[(6-Nitro-1,3-benzodioxol-5-yl)methylene]malononitrile [ACD/IUPAC Name]
[(6-Nitro-1,3-benzodioxol-5-yl)méthylène]malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]- [ACD/Index Name]
[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
[(6-nitro-2H-benzo[3,4-d]1,3-dioxolen-5-yl)methylene]methane-1,1-dicarbonitrile
122520-72-3 [RN]
2-(6-Nitro-benzo[1,3]dioxol-5-ylmethylene)-malononitrile
2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]malononitrile
2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00632217 [DBID]
ZINC00095623 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 457.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.3±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.96
    ACD/KOC (pH 5.5): 252.79
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.96
    ACD/KOC (pH 7.4): 252.79
    Polar Surface Area: 112 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 83.9±3.0 dyne/cm
    Molar Volume: 156.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  112.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -11.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2046
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3772
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5937
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5981 E-12 cm3/molecule-sec
      Half-Life =     1.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.1
      Log Koc:  2.583 

 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 = 0.837 (BCF = 6.872)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+010  hours   (6.038E+008 days)
    Half-Life from Model Lake : 1.581E+011  hours   (6.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       7.43e-007       38.6         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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