ChemSpider 2D Image | 6-Nitro-1,3-benzodioxole-5-carbonitrile | C8H4N2O4

6-Nitro-1,3-benzodioxole-5-carbonitrile

  • Molecular FormulaC8H4N2O4
  • Average mass192.128 Da
  • Monoisotopic mass192.017105 Da
  • ChemSpider ID8687327

More details:

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

1,3-Benzodioxole-5-carbonitrile, 6-nitro- [ACD/Index Name]
6-Nitro-1,3-benzodioxol-5-carbonitril [German] [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carbonitrile [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carbonitrile [French] [ACD/IUPAC Name]
52805-38-6 [RN]
6-nitro-2H-benzo[d]1,3-dioxolane-5-carbonitrile
6-Nitro-benzo[1,3]dioxole-5-carbonitrile
MFCD08848236

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 368.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.7±27.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 43.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.83
    ACD/KOC (pH 5.5): 239.82
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.83
    ACD/KOC (pH 7.4): 239.82
    Polar Surface Area: 88 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 74.9±5.0 dyne/cm
    Molar Volume: 121.6±5.0 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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  650.9
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-010  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9219
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.1122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6672
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 9.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.000661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4921 E-12 cm3/molecule-sec
      Half-Life =     4.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.99
      Log Koc:  1.556 

 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 = 0.393 (BCF = 2.472)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      167.7  hours   (6.988 days)
    Half-Life from Model Lake :       1946  hours   (81.08 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.3             103          1000       
   Water     42              900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 664 hr

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