ChemSpider 2D Image | [(1-Phenylethyl)sulfanyl]benzene | C14H14S

[(1-Phenylethyl)sulfanyl]benzene

  • Molecular FormulaC14H14S
  • Average mass214.326 Da
  • Monoisotopic mass214.081619 Da
  • ChemSpider ID495659

More details:

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

[(1-Phenylethyl)sulfanyl]benzene [ACD/IUPAC Name]
[(1-Phényléthyl)sulfanyl]benzène [French] [ACD/IUPAC Name]
[(1-Phenylethyl)sulfanyl]benzol [German] [ACD/IUPAC Name]
[1-(Phenylsulfanyl)ethyl]benzene
Benzene, [(1-phenylethyl)thio]- [ACD/Index Name]
Ethane, 1-phenyl-1-(phenylthio)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 140.6±14.9 °C
Index of Refraction: 1.611
Molar Refractivity: 68.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2643.07
ACD/KOC (pH 5.5): 9798.07
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2643.07
ACD/KOC (pH 7.4): 9798.07
Polar Surface Area: 25 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 198.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000358  (Modified Grain method)
    Subcooled liquid VP: 0.000747 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):  3.44
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -3.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2717
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3163
     BioHC Half-Life (days)     :  20.7153

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0996 Pa (0.000747 mm Hg)
  Log Koa (Koawin est  ): 7.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  1.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4959 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 2.934 (BCF = 858.6)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.51  hours   (2.188 days)
    Half-Life from Model Lake :      695.6  hours   (28.99 days)

 Removal In Wastewater Treatment:
    Total removal:              67.04  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.17  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.685           7.9          1000       
   Water     20              360          1000       
   Soil      66.8            720          1000       
   Sediment  12.4            3.24e+003    0          
     Persistence Time: 519 hr

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