ChemSpider 2D Image | 3-(Methylsulfanyl)phenol | C7H8OS

3-(Methylsulfanyl)phenol

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID8096042

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

3-(Methylsulfanyl)benzenol
3-(Methylsulfanyl)phenol [ACD/IUPAC Name]
3-(Methylsulfanyl)phenol [German] [ACD/IUPAC Name]
3-(Méthylsulfanyl)phénol [French] [ACD/IUPAC Name]
3463-03-4 [RN]
MFCD11207488 [MDL number]
Phenol, 3-(methylthio)- [ACD/Index Name]
[3463-03-4] [RN]
04/03/63
3-(Hydroxy)thioanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04.03.3463 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 255.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 124.9±21.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 40.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.17
    ACD/KOC (pH 5.5): 435.91
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 33.89
    ACD/KOC (pH 7.4): 432.29
    Polar Surface Area: 46 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 117.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00872  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  4978
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7677.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7966
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.3697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4555
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 8.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  4.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2008 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 0.927 (BCF = 8.462)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.201E+004  hours   (917 days)
    Half-Life from Model Lake : 2.402E+005  hours   (1.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.115           1.28         1000       
   Water     28.8            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 462 hr

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