ChemSpider 2D Image | 2,6-Dichlorophenyl ethyl sulphide | C8H8Cl2S

2,6-Dichlorophenyl ethyl sulphide

  • Molecular FormulaC8H8Cl2S
  • Average mass207.120 Da
  • Monoisotopic mass205.972382 Da
  • ChemSpider ID522545

More details:

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

1,3-Dichlor-2-(ethylsulfanyl)benzol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-(ethylsulfanyl)benzene [ACD/IUPAC Name]
1,3-Dichloro-2-(éthylsulfanyl)benzène [French] [ACD/IUPAC Name]
2,6-Dichlorophenyl ethyl sulphide
Benzene, 1,3-dichloro-2-(ethylthio)- [ACD/Index Name]
2,6-Dichlorophenyl ethyl sulfide
207853-62-1 [RN]
MFCD00041519

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

Density: 1.3±0.1 g/cm3
Boiling Point: 248.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 103.4±21.7 °C
Index of Refraction: 1.589
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1627.57
ACD/KOC (pH 5.5): 6924.98
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1627.57
ACD/KOC (pH 7.4): 6924.98
Polar Surface Area: 25 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 159.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00719  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  7.397
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2841
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  9.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5241 E-12 cm3/molecule-sec
      Half-Life =     1.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2611
      Log Koc:  3.417 

 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 = 2.668 (BCF = 465.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.812  hours
    Half-Life from Model Lake :      184.1  hours   (7.67 days)

 Removal In Wastewater Treatment:
    Total removal:              52.07  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.35  percent
    Total to Air:                4.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            30.1         1000       
   Water     11              900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  6.15            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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