ChemSpider 2D Image | 1,3-Dichloro-5-nitrobenzene | C6H3Cl2NO2

1,3-Dichloro-5-nitrobenzene

  • Molecular FormulaC6H3Cl2NO2
  • Average mass191.999 Da
  • Monoisotopic mass190.954086 Da
  • ChemSpider ID11567

More details:






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

1,3-Dichlor-5-nitrobenzol [German] [ACD/IUPAC Name]
1,3-Dichloro-5-nitrobenzene [ACD/IUPAC Name]
1,3-Dichloro-5-nitrobenzène [French] [ACD/IUPAC Name]
3,5-DICHLORO-1-NITROBENZENE
618-62-2 [RN]
Benzene, 1,3-dichloro-5-nitro- [ACD/Index Name]
[618-62-2]
1,3-dichloro-5-nitro-benzene
210-557-3 [EINECS]
3, 5-Dichloro-1-nitrobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

289043_ALDRICH [DBID]
36573_RIEDEL [DBID]
NSC 53841 [DBID]
NSC 60642 [DBID]
NSC53841 [DBID]
NSC60642 [DBID]
ZINC01513802 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1436 (estimated with error: 89) NIST Spectra mainlib_340589, replib_230791
    • Retention Index (Normal Alkane):

      1298 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 618622; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1328.3 (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: 618622; 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
      1322.5 (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: 618622; 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

Density: 1.5±0.1 g/cm3
Boiling Point: 247.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 103.4±21.8 °C
Index of Refraction: 1.596
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.34
ACD/KOC (pH 5.5): 1228.72
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.34
ACD/KOC (pH 7.4): 1228.72
Polar Surface Area: 46 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 125.2±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) =  3.10
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Niimi,AJ et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00508  (Modified Grain method)
    MP  (exp database):  65.4 deg C
    Subcooled liquid VP: 0.0121 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):  44.94
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0137
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1921  (months      )
   Biowin4 (Primary Survey Model) :   3.1317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0097
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4688
 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):  1.61 Pa (0.0121 mm Hg)
  Log Koa (Koawin est  ): 6.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  6.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-005 
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  5.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0843 E-12 cm3/molecule-sec
      Half-Life =   126.865 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.5
      Log Koc:  2.699 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.61  hours   (1.109 days)
    Half-Life from Model Lake :      406.5  hours   (16.94 days)

 Removal In Wastewater Treatment:
    Total removal:               8.11  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.34  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            3.05e+003    1000       
   Water     14.3            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.444           1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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