ChemSpider 2D Image | 2,4-Dichlorotoluene | C7H6Cl2

2,4-Dichlorotoluene

  • Molecular FormulaC7H6Cl2
  • Average mass161.029 Da
  • Monoisotopic mass159.984650 Da
  • ChemSpider ID21111905

More details:






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

2,4-Dichlorotoluene
2,4-Dichlor-1-methylbenzol [German] [ACD/IUPAC Name]
2,4-Dichloro-1-methylbenzene [ACD/IUPAC Name]
2,4-Dichloro-1-méthylbenzène [French] [ACD/IUPAC Name]
2,4-dichloromethylbenzene
202-445-8 [EINECS]
3S32N6LG3X
95-73-8 [RN]
Benzene, 2,4-dichloro-1-methyl- [ACD/Index Name]
Dichlorotoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

145009_ALDRICH [DBID]
45972_RIEDEL [DBID]
BRN 1931691 [DBID]
c0865 [DBID]
HSDB 2567 [DBID]
NSC 8764 [DBID]
NSC8764 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      51/53 Alfa Aesar B24406
      57 Alfa Aesar B24406
      9 Alfa Aesar B24406
      H411 Alfa Aesar B24406
      Irritant SynQuest 1700-5-12
      P273-P391-P501a Alfa Aesar B24406
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24406
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24406
  • Gas Chromatography
    • Retention Index (Kovats):

      1153 (estimated with error: 72) NIST Spectra mainlib_229043, replib_155025
    • Retention Index (Lee):

      187 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 95738; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1132.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 95738; 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
      1112 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95738; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1108 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95738; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95738; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 198.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 722.79
ACD/KOC (pH 5.5): 3873.31
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 722.79
ACD/KOC (pH 7.4): 3873.31
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 129.6±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) =  3.83
    Log Kow (Exper. database match) =  4.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.343  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -13.5 deg C
    BP  (exp database):  201 deg C
    VP  (exp database):  4.58E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.2
       log Kow used: 4.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-003  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.486E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (exp database)
  Log Kaw used:  -0.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3607
   Biowin2 (Non-Linear Model)     :   0.0611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.1308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6265
 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):  61.1 Pa (0.458 mm Hg)
  Log Koa (Koawin est  ): 5.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-008 
       Octanol/air (Koa) model:  3.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  2.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3188 E-12 cm3/molecule-sec
      Half-Life =     8.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.565 (BCF = 367.1)
       log Kow used: 4.24 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      122.5  hours   (5.103 days)

 Removal In Wastewater Treatment:
    Total removal:              73.39  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    32.31  percent
    Total to Air:               40.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.13            195          1000       
   Water     9.57            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  3.95            8.1e+003     0          
     Persistence Time: 846 hr




                    

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