ChemSpider 2D Image | 4-(Ethylsulfanyl)benzenethiol | C8H10S2

4-(Ethylsulfanyl)benzenethiol

  • Molecular FormulaC8H10S2
  • Average mass170.295 Da
  • Monoisotopic mass170.022385 Da
  • ChemSpider ID2039684

More details:

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

4-(Ethylsulfanyl)benzenethiol [ACD/IUPAC Name]
4-(Éthylsulfanyl)benzènethiol [French] [ACD/IUPAC Name]
4-(Ethylsulfanyl)benzolthiol [German] [ACD/IUPAC Name]
Benzenethiol, 4-(ethylthio)- [ACD/Index Name]
4-(ETHYLSULFANYL)BENZENE-1-THIOL
4-(Ethylthio)thiophenol
4-ethylsulfanylbenzenethiol
56056-57-6 [RN]
MFCD06201756

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

Density: 1.1±0.1 g/cm3
Boiling Point: 268.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 116.4±22.6 °C
Index of Refraction: 1.604
Molar Refractivity: 51.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 114.40
ACD/KOC (pH 5.5): 986.85
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 75.74
Polar Surface Area: 64 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 150.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00983  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  36.44
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   1.69E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.044E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.1883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 6.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  1.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4040 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 2.209 (BCF = 161.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      46.54  hours   (1.939 days)
    Half-Life from Model Lake :      617.1  hours   (25.71 days)

 Removal In Wastewater Treatment:
    Total removal:              21.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.79  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            17.8         1000       
   Water     23.2            360          1000       
   Soil      73.5            720          1000       
   Sediment  1.84            3.24e+003    0          
     Persistence Time: 470 hr

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