ChemSpider 2D Image | [4-(Methylsulfanyl)phenyl](phenyl)methanol | C14H14OS

[4-(Methylsulfanyl)phenyl](phenyl)methanol

  • Molecular FormulaC14H14OS
  • Average mass230.325 Da
  • Monoisotopic mass230.076538 Da
  • ChemSpider ID2040826

More details:






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

[4-(Methylsulfanyl)phenyl](phenyl)methanol [ACD/IUPAC Name]
[4-(Methylsulfanyl)phenyl](phenyl)methanol [German] [ACD/IUPAC Name]
[4-(Méthylsulfanyl)phényl](phényl)méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-(methylthio)-α-phenyl- [ACD/Index Name]
(4-(Methylthio)phenyl)(phenyl)methanol
183729-63-7 [RN]
4-(Methylthio)benzhydrol
MFCD00093026

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 386.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 187.9±23.3 °C
Index of Refraction: 1.640
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.86
ACD/KOC (pH 5.5): 1493.26
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.85
ACD/KOC (pH 7.4): 1493.26
Polar Surface Area: 46 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 195.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-007  (Modified Grain method)
    Subcooled liquid VP: 2.73E-006 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):  45.11
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9247
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.1473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2817
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.0239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7440 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1804
      Log Koc:  3.256 

 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 = 1.199 (BCF = 15.82)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+006  hours   (7.231E+004 days)
    Half-Life from Model Lake : 1.893E+007  hours   (7.889E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0117          9.25         1000       
   Water     16.5            360          1000       
   Soil      83              720          1000       
   Sediment  0.499           3.24e+003    0          
     Persistence Time: 774 hr




                    

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