ChemSpider 2D Image | chlorthal-dimethyl | C10H6Cl4O4

chlorthal-dimethyl

  • Molecular FormulaC10H6Cl4O4
  • Average mass331.964 Da
  • Monoisotopic mass329.902008 Da
  • ChemSpider ID2839

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

1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, dimethyl ester [ACD/Index Name]
1861-32-1 [RN]
1OVR BG CG EG FG DVO1 [WLN]
2,3,5, 6-Tetrachloroterephthalic acid, dimethyl ester
2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid dimethyl ester
2,3,5,6-Tétrachlorotéréphtalate de diméthyle [French] [ACD/IUPAC Name]
2,3,5,6-Tetrachloroterephthalic acid dimethyl ester
2,3,5,6-Tetrachlorphthalsaure-dimethylester [German]
217-464-7 [EINECS]
chlorthal-dimethyl [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45397_RIEDEL [DBID]
AI3-52124 [DBID]
BRN 1888840 [DBID]
C14744 [DBID]
Caswell No. 382 [DBID]
DAC 893 [DBID]
DAC-893 [DBID]
DivK1c_006490 [DBID]
EPA Pesticide Chemical Code 078701 [DBID]
HSDB 358 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2160 (estimated with error: 89) NIST Spectra mainlib_125550, replib_52496, replib_366217, replib_378516
      1960 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 65862988; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1970.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 65862988; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1958.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 65862988; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      1971 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 65862988; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      1960 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 65862988; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 65862988; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1988 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 65862988; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1975.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 65862988; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri
      1977.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 65862988; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1993.2 (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: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 65862988; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      1988.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 65862988; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1996.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 65862988; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
      1978.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 65862988; 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 compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
    • Retention Index (Linear):

      1977 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 65862988; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1985 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 65862988; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 422.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 174.7±26.3 °C
Index of Refraction: 1.565
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.45
ACD/KOC (pH 5.5): 3787.23
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 700.45
ACD/KOC (pH 7.4): 3787.23
Polar Surface Area: 53 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 213.0±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) =  4.24
    Log Kow (Exper. database match) =  4.28
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-006  (Modified Grain method)
    MP  (exp database):  155 deg C
    BP  (exp database):  365 deg C
    VP  (exp database):  2.50E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.83E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.759
       log Kow used: 4.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.5 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.776 mg/L
    Wat Sol (Exper. database match) =  0.50
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-008  atm-m3/mole
   Group Method:   3.22E-008  atm-m3/mole
   Exper Database: 2.18E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (exp database)
  Log Kaw used:  -4.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2082
   Biowin2 (Non-Linear Model)     :   0.1668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9196  (months      )
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4375
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5884
 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):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 8.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  5.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4410 E-12 cm3/molecule-sec
      Half-Life =    24.251 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.9
      Log Koc:  2.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.476E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.317  hours  
  Kb Half-Life at pH 7:       8.465  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.596 (BCF = 394.1)
       log Kow used: 4.28 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      491.2  hours   (20.47 days)
    Half-Life from Model Lake :       5511  hours   (229.6 days)

 Removal In Wastewater Treatment:
    Total removal:              44.24  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.74  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            582          1000       
   Water     11.2            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  6.61            1.3e+004     0          
     Persistence Time: 2.04e+003 hr




                    

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