ChemSpider 2D Image | TETRASUL | C12H6Cl4S

TETRASUL

  • Molecular FormulaC12H6Cl4S
  • Average mass324.053 Da
  • Monoisotopic mass321.894440 Da
  • ChemSpider ID15822

More details:






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

1,2,4-Trichlor-5-[(4-chlorphenyl)sulfanyl]benzol [German] [ACD/IUPAC Name]
1,2,4-Trichloro-5-[(4-chlorophenyl)sulfanyl]benzene [ACD/IUPAC Name]
1,2,4-Trichloro-5-[(4-chlorophényl)sulfanyl]benzène [French] [ACD/IUPAC Name]
218-761-4 [EINECS]
2227-13-6 [RN]
4-Chlorophenyl 2,4,5-trichlorophenyl sulfide
4-Chlorphenyl-2,4,5-trichlorphenylsulfid
Benzene, 1,2,4-trichloro-5-[(4-chlorophenyl)thio]- [ACD/Index Name]
BEO7JP5U0R
TETRASUL
More...

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

ENT 27115 [DBID]
36568_RIEDEL [DBID]
AI3-27115 [DBID]
BRN 1884271 [DBID]
Caswell No. 213 [DBID]
ENT 27,115 [DBID]
EPA Pesticide Chemical Code 079201 [DBID]
V 101 [DBID]
V-101 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2338 (estimated with error: 89) NIST Spectra mainlib_334653, replib_53894, replib_290128
    • Retention Index (Normal Alkane):

      2241.2 (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: 2227136; 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
      2288 (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: 2227136; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 408.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 185.9±25.9 °C
Index of Refraction: 1.679
Molar Refractivity: 78.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52332.15
ACD/KOC (pH 5.5): 83037.88
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52332.15
ACD/KOC (pH 7.4): 83037.88
Polar Surface Area: 25 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 208.8±5.0 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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-005 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):  0.01207
       log Kow used: 6.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.03 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018558 mg/L
    Wat Sol (Exper. database match) =  0.03
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.984E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -3.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1364
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6567  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7188  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1779
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3456
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4241 E-12 cm3/molecule-sec
      Half-Life =     2.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 4.589 (BCF = 3.879e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      113.2  hours   (4.719 days)
    Half-Life from Model Lake :       1386  hours   (57.77 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           58           1000       
   Water     0.873           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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