ChemSpider 2D Image | 3,5-Dinitrophenylisocyanate | C7H3N3O5

3,5-Dinitrophenylisocyanate

  • Molecular FormulaC7H3N3O5
  • Average mass209.116 Da
  • Monoisotopic mass209.007263 Da
  • ChemSpider ID168409

More details:

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

1-Isocyanato-3,5-dinitrobenzene [ACD/IUPAC Name]
1-Isocyanato-3,5-dinitrobenzène [French] [ACD/IUPAC Name]
1-Isocyanato-3,5-dinitrobenzol [German] [ACD/IUPAC Name]
3,5-Dinitrophenyl Isocyanate
3,5-Dinitrophenylisocyanate
59776-60-2 [RN]
Benzene, 1-isocyanato-3,5-dinitro- [ACD/Index Name]
[59776-60-2] [RN]
Benzene, 1-isocyanato-3,5-dinitro- (9CI)

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

3097358 [DBID]
MFCD00210046 [DBID]
42220_FLUKA [DBID]
440450_ALDRICH [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: 338.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.6±25.1 °C
Index of Refraction: 1.654
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.88
ACD/KOC (pH 5.5): 367.14
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.88
ACD/KOC (pH 7.4): 367.14
Polar Surface Area: 121 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 79.0±7.0 dyne/cm
Molar Volume: 129.5±7.0 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-010 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):  1.179e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -16.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3425
   Biowin2 (Non-Linear Model)     :   0.0770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1020
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0229 E-12 cm3/molecule-sec
      Half-Life =   466.467 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  909
      Log Koc:  2.959 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.487E+014  hours   (3.536E+013 days)
    Half-Life from Model Lake : 9.259E+015  hours   (3.858E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.1e-008        1.12e+004    1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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