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ChemSpider 2D Image | 2,4-Dinitrochlorobenzene | C6H3ClN2O4


  • Molecular FormulaC6H3ClN2O4
  • Average mass202.552 Da
  • Monoisotopic mass201.978134 Da
  • ChemSpider ID5

More details:

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

1-Chlor-2,4-dinitrobenzol [ACD/IUPAC Name]
1-Chloro-2,4-dinitrobenzene [ACD/IUPAC Name]
1-Chloro-2,4-dinitrobenzol [German]
2,4-Dinitrophenyl chloride

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.0 g/cm3
Boiling Point: 315.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 53.4±0.0 kJ/mol
Flash Point: 140.5±0.0 °C
Index of Refraction: 1.625
Molar Refractivity: 44.2±0.0 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.64
ACD/KOC (pH 5.5): 314.33
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.64
ACD/KOC (pH 7.4): 314.33
Polar Surface Area: 92 Å2
Polarizability: 17.5±0.0 10-24cm3
Surface Tension: 64.2±0.0 dyne/cm
Molar Volume: 125.0±0.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0972  (Modified Grain method)
    BP  (exp database):  221 deg C
    Subcooled liquid VP: 0.116 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):  62.2
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -1.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 5.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  4.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  3.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6402 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000639 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.342  hours
    Half-Life from Model Lake :      126.9  hours   (5.289 days)

 Removal In Wastewater Treatment:
    Total removal:              33.17  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.62  percent
    Total to Air:               18.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.196           2.15         1000       
   Water     11.2            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 840 hr


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