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Search term: 19398-61-9 (Found by approved synonym)
ChemSpider 2D Image | 2,5-Dichlorotoluene | C7H6Cl2

2,5-Dichlorotoluene

  • Molecular FormulaC7H6Cl2
  • Average mass161.029 Da
  • Monoisotopic mass159.984650 Da
  • ChemSpider ID27492

More details:

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

1,4-Dichlor-2-methylbenzol [German] [ACD/IUPAC Name]
1,4-Dichloro-2-methylbenzene [ACD/IUPAC Name]
1,4-Dichloro-2-méthylbenzène [French] [ACD/IUPAC Name]
19398-61-9 [RN]
2,5-Dichlorotoluene
243-032-2 [EINECS]
Benzene, 1,4-dichloro-2-methyl- [ACD/Index Name]
MFCD00000609 [MDL number]
[19398-61-9] [RN]
1,4-dichloro-2-methyl-benzene
More...

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

45973_RIEDEL [DBID]
CCRIS 4693 [DBID]
D75955_ALDRICH [DBID]
NSC 86117 [DBID]
NSC86117 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1153 (estimated with error: 72) NIST Spectra mainlib_235102, replib_107706

    • Retention Index (Normal Alkane):

      1098 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19398619; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1132.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 19398619; 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
      1114 (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: 19398619; 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: 19398619; 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: 19398619; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 197.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±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: 3.80
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.57
ACD/KOC (pH 5.5): 2943.57
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.57
ACD/KOC (pH 7.4): 2943.57
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) =  3.97
       Exper. Ref:  BioByte (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):  0.361  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5 deg C
    BP  (exp database):  200 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.56
       log Kow used: 3.97 (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]:  2.775E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (exp database)
  Log Kaw used:  -0.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.845
      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):  44 Pa (0.33 mm Hg)
  Log Koa (Koawin est  ): 4.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-008 
       Octanol/air (Koa) model:  1.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  1.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1815 E-12 cm3/molecule-sec
      Half-Life =     9.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-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 = 2.357 (BCF = 227.5)
       log Kow used: 3.97 (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:              69.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    21.42  percent
    Total to Air:               47.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.53            217          1000       
   Water     11.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.44            8.1e+003     0          
     Persistence Time: 731 hr

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