ChemSpider 2D Image | 1,2,4-Trichloro-3,5,6-tris(methylsulfanyl)benzene | C9H9Cl3S3

1,2,4-Trichloro-3,5,6-tris(methylsulfanyl)benzene

  • Molecular FormulaC9H9Cl3S3
  • Average mass319.722 Da
  • Monoisotopic mass317.893188 Da
  • ChemSpider ID114111

More details:

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

1,2,4-Trichlor-3,5,6-tris(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
1,2,4-Trichloro-3,5,6-tris(methylsulfanyl)benzene [ACD/IUPAC Name]
1,2,4-Trichloro-3,5,6-tris(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1,2,4-trichloro-3,5,6-tris(methylthio)- [ACD/Index Name]
1,2,4-tris(methylthio)-3,5,6-trichlorobenzene
67341-50-8 [RN]
68232-56-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 326.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 143.9±25.0 °C
Index of Refraction: 1.662
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34977.66
ACD/KOC (pH 5.5): 62234.22
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34977.66
ACD/KOC (pH 7.4): 62234.22
Polar Surface Area: 76 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 214.0±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.1204
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-008  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.224E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0481
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8729  (months      )
   Biowin4 (Primary Survey Model) :   2.8905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2193
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6094
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  0.0594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1672 E-12 cm3/molecule-sec
      Half-Life =     1.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.438E+004
      Log Koc:  4.387 

 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 = 3.711 (BCF = 5143)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2894  hours   (120.6 days)
    Half-Life from Model Lake : 3.172E+004  hours   (1322 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.26            41.6         1000       
   Water     3.87            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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