ChemSpider 2D Image | 1,4-DIMETHOXYTETRACHLOROBENZENE | C8H6Cl4O2

1,4-DIMETHOXYTETRACHLOROBENZENE

  • Molecular FormulaC8H6Cl4O2
  • Average mass275.944 Da
  • Monoisotopic mass273.912201 Da
  • ChemSpider ID13089

More details:

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

1,2,4,5-Tetrachlor-3,6-dimethoxybenzol [German] [ACD/IUPAC Name]
1,2,4,5-Tetrachloro-3,6-dimethoxybenzene [ACD/IUPAC Name]
1,2,4,5-Tétrachloro-3,6-diméthoxybenzène [French] [ACD/IUPAC Name]
1,4-DIMETHOXYTETRACHLOROBENZENE
944-78-5 [RN]
Benzene, 1,2,4,5-tetrachloro-3,6-dimethoxy- [ACD/Index Name]
tetrachloro-1,4-dimethoxybenzene
[944-78-5] [RN]
1,2,4,5-Tetrachloro-3,6-Dimethoxybenzene (en)
1,4-Dimethoxy-2,3,5,6-tetrachlorobenzene
More...

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

CCRIS 4693 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1778 (estimated with error: 89) NIST Spectra mainlib_257476, replib_41876

    • Retention Index (Normal Alkane):

      1680 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 944785; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1721 (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(1min)=>9C/min =>130C=> 2C/min =>230C; CAS no: 944785; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 27, 2004, 235-243.) NIST Spectra nist ri
      1711.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 944785; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 330.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 128.4±26.6 °C
Index of Refraction: 1.552
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4907.37
ACD/KOC (pH 5.5): 15258.16
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4907.37
ACD/KOC (pH 7.4): 15258.16
Polar Surface Area: 18 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 185.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00039  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  1.535
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-006  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.225E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -3.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1503
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3072
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5761
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 8.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  5.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4439 E-12 cm3/molecule-sec
      Half-Life =     4.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  652.8
      Log Koc:  2.815 

 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 = 2.944 (BCF = 879.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.218  hours
    Half-Life from Model Lake :      163.5  hours   (6.812 days)

 Removal In Wastewater Treatment:
    Total removal:              75.85  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    59.88  percent
    Total to Air:               15.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.914           105          1000       
   Water     2.54            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.68            3.89e+004    0          
     Persistence Time: 3.91e+003 hr

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