ChemSpider 2D Image | Chlorfenson | C12H8Cl2O3S

Chlorfenson

  • Molecular FormulaC12H8Cl2O3S
  • Average mass303.161 Da
  • Monoisotopic mass301.957123 Da
  • ChemSpider ID6383

More details:






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

201-270-4 [EINECS]
4-Chlorobenzènesulfonate de 4-chlorophényle [French] [ACD/IUPAC Name]
4-Chlorobenzenesulfonic Acid 4-Chlorophenyl Ester
4-Chlorophenyl 4-chlorobenzenesulfonate [ACD/IUPAC Name]
4-Chlorphenyl-4-chlorbenzolsulfonat [German] [ACD/IUPAC Name]
80-33-1 [RN]
Benzenesulfonic acid, 4-chloro-, 4-chlorophenyl ester [ACD/Index Name]
Benzenesulfonic acid, p-chloro-, p-chlorophenyl ester (8CI)
Chlorefenizon [French]
Chlorfenison
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2944674 [DBID]
C 1006 [DBID]
C 854 [DBID]
ENT 16358 [DBID]
K 101 [DBID]
AI3-16538 [DBID]
AIDS166716 [DBID]
AIDS-166716 [DBID]
BRN 2944674 [DBID]
C-854 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2310 (estimated with error: 89) NIST Spectra mainlib_246802, replib_53675, replib_42434, replib_157306
    • Retention Index (Normal Alkane):

      2089 (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: 80331; 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
      2084.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 80331; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2087 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 80331; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2106.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 80331; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      2131.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 80331; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2146.9 (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: 80331; 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
      2136 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 90 0C (1 min) ^ 30 0C/min -> 180 0C ^ 4 0C/min -> 270 0C (15 min); CAS no: 80331; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandez, F.; Morell, I.; Beltran, J.; Lopez, F.J., Multi-residue procedure for the analysis of pesticides in groundwater: Application to samples from the Comunidad Valenciana, Spain, Chromatographia, 37(5/6), 1993, 303-312.) NIST Spectra nist ri
      2142.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100-150 0C at 30 deg/min; hold at 150 0C for 1 min; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 23 min at 260 0C; CAS no: 80331; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J.; Heberer, Th., Automated recognition of target compounds at low levels in environmental samples by means of capillary gas chromatography-mass spectrometry with dedicated mass spectral libraries and the macro program AUTARG. II. Application to pesticides in the groundwater samples, J. Chromatogr., 653, 1993, 55-62.) NIST Spectra nist ri
      2158.2 (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: 80331; 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
      3297 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 80331; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      2148 (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: 80331; 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
      2157 (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: 80331; 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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 429.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 213.6±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 818.84
ACD/KOC (pH 5.5): 4235.13
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 818.84
ACD/KOC (pH 7.4): 4235.13
Polar Surface Area: 52 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 207.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    MP  (exp database):  86.5 deg C
    Subcooled liquid VP: 7.31E-006 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):  2.961
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2384
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.0797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1117
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.000975 Pa (7.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5718 E-12 cm3/molecule-sec
      Half-Life =     1.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+004
      Log Koc:  4.228 

 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 = 2.545 (BCF = 350.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6218  hours   (259.1 days)
    Half-Life from Model Lake : 6.798E+004  hours   (2832 days)

 Removal In Wastewater Treatment:
    Total removal:              40.47  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.343           39.1         1000       
   Water     10.6            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  5.27            1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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