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

2,4-Dinitrochlorobenzene

  • Molecular FormulaC6H3ClN2O4
  • Average mass202.552 Da
  • Monoisotopic mass201.978134 Da
  • ChemSpider ID13868426

More details:



Featured data source



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

2,4-Dinitrochlorobenzene
1-Chlor-2,4-dinitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-2,4-dinitrobenzene [ACD/IUPAC Name]
1-Chloro-2,4-dinitrobenzène [French] [ACD/IUPAC Name]
202-551-4 [EINECS]
97-00-7 [RN]
Benzene, 1-chloro-2,4-dinitro- [ACD/Index Name]
CDNB
CZ0525000
More...

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

GE3IBT7BMN [DBID]
138630_ALDRICH [DBID]
237329_ALDRICH [DBID]
AI3-01053 [DBID]
AIDS002989 [DBID]
AIDS-002989 [DBID]
C14397 [DBID]
Caswell No. 389C [DBID]
CCRIS 1799 [DBID]
DRG-0080 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystals with an almond odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible withstrong oxidizing agents, ammonia. Reacts violently with hydrazine hydrate. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 640 mg kg-1, IPR-RAT LD50 280 mg kg-1, SKN-RBT LD50 130 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-50/53 Alfa Aesar A13774
      28-36/37-45-60-61 Alfa Aesar A13774
      6.1 Alfa Aesar A13774
      Danger Alfa Aesar A13774
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13774
      H301-H311-H331-H373-H400-H410 Alfa Aesar A13774
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A13774
      Safety glasses, gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A <element>C</element>-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. ChEBI CHEBI:34718
      A C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34718, CHEBI:34718
  • Gas Chromatography
    • Retention Index (Kovats):

      1651 (estimated with error: 89) NIST Spectra mainlib_227533, replib_220934, replib_69655
    • Retention Index (Normal Alkane):

      1572.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 97007; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      1546.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 97007; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 315.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 140.5±22.3 °C
Index of Refraction: 1.625
Molar Refractivity: 44.2±0.3 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): 2.07
ACD/BCF (pH 5.5): 22.03
ACD/KOC (pH 5.5): 318.44
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.03
ACD/KOC (pH 7.4): 318.44
Polar Surface Area: 92 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 125.1±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  1.482e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -15.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1632
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0595
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5042
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  410 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0367 E-12 cm3/molecule-sec
      Half-Life =   291.837 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.4
      Log Koc:  2.416 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+013  hours   (2.024E+012 days)
    Half-Life from Model Lake : 5.298E+014  hours   (2.208E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.77e-007       7e+003       1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr




                    

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