ChemSpider 2D Image | 2-[(4-methylbenzyl)thio]benzoic acid | C15H14O2S

2-[(4-methylbenzyl)thio]benzoic acid

  • Molecular FormulaC15H14O2S
  • Average mass258.336 Da
  • Monoisotopic mass258.071442 Da
  • ChemSpider ID2045047

More details:

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

2-[(4-Methylbenzyl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Methylbenzyl)sulfanyl]benzoic acid [ACD/IUPAC Name]
2-[(4-methylbenzyl)thio]benzoic acid
Acide 2-[(4-méthylbenzyl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
[104351-51-1] [RN]
104351-51-1 [RN]
'104351-51-1 [EINECS]
2-((4-methylbenzyl)thio)benzoic acid
2-[(4-Methylbenzyl)sulfanyl]benzenecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 419.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 207.5±26.8 °C
    Index of Refraction: 1.643
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 41.25
    ACD/KOC (pH 5.5): 137.49
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 10.70
    Polar Surface Area: 63 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 207.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  3.805
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.9121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0409
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  0.522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7973 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3016
      Log Koc:  3.479 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.337E+006  hours   (1.39E+005 days)
    Half-Life from Model Lake :  3.64E+007  hours   (1.517E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00235         13.7         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6.01            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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