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

[4-(Benzylsulfanyl)phenyl]methanol

  • Molecular FormulaC14H14OS
  • Average mass230.325 Da
  • Monoisotopic mass230.076538 Da
  • ChemSpider ID3553687

More details:






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

[4-(Benzylsulfanyl)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(Benzylsulfanyl)phenyl]methanol [ACD/IUPAC Name]
[4-(Benzylsulfanyl)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-[(phenylmethyl)thio]- [ACD/Index Name]
(4-(benzylthio)phenyl)methanol
3448-98-4 [RN]
benzenemethanol,4-[(phenylmethyl)thio]-
https://mcule.com/MCULE-8365748333
MFCD18890899

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 191.4±24.7 °C
Index of Refraction: 1.643
Molar Refractivity: 70.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.82
ACD/KOC (pH 5.5): 1225.57
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.82
ACD/KOC (pH 7.4): 1225.57
Polar Surface Area: 46 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 194.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  39.04
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.415 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]:  1.219E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.059
      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)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3135
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8544 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1972
      Log Koc:  3.295 

 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 = 1.256 (BCF = 18.02)
       log Kow used: 3.38 (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:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0146          8.32         1000       
   Water     16.4            360          1000       
   Soil      83              720          1000       
   Sediment  0.572           3.24e+003    0          
     Persistence Time: 773 hr




                    

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