ChemSpider 2D Image | 1-(4-methylphenyl)-2-[(4-methylphenyl)thio]ethan-1-one | C16H16OS

1-(4-methylphenyl)-2-[(4-methylphenyl)thio]ethan-1-one

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID3369462

More details:

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

1-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Méthylphényl)-2-[(4-méthylphényl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(4-methylphenyl)-2-[(4-methylphenyl)thio]ethan-1-one
Ethanone, 1-(4-methylphenyl)-2-[(4-methylphenyl)thio]- [ACD/Index Name]
1-(4-Methylphenyl)-2-(4-methylphenyl)sulfanylethanone
1-(4-methylphenyl)-2-[(4-methylphenyl)sulfanyl]ethan-1-one
1-(p-Tolyl)-2-(p-tolylthio)ethanone
61737-10-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 212.5±10.3 °C
Index of Refraction: 1.607
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.85
ACD/KOC (pH 5.5): 6938.00
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.85
ACD/KOC (pH 7.4): 6938.00
Polar Surface Area: 42 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 226.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  2.953
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.581E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.5174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0368
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.00798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.39 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7860 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9418
      Log Koc:  3.974 

 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 = 1.948 (BCF = 88.66)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.676E+004  hours   (1532 days)
    Half-Life from Model Lake : 4.012E+005  hours   (1.672E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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           9.96         1000       
   Water     11.6            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  9.34            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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