ChemSpider 2D Image | 2-(Benzylsulfanyl)-1-(4-methylphenyl)ethanone | C16H16OS

2-(Benzylsulfanyl)-1-(4-methylphenyl)ethanone

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID717892

More details:

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

2-(Benzylsulfanyl)-1-(4-methylphenyl)ethanon [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-(4-methylphenyl)ethanone [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-(4-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methylphenyl)-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(BENZYLSULFANYL)-1-(4-METHYLPHENYL)ETHAN-1-ONE
2-benzylsulfanyl-1-(4-methylphenyl)ethanone
52264-86-5 [RN]
AC1LGI51
AGN-PC-0JWKEQ
AKOS008951993
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/12432453 [DBID]
ZINC00338884 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 399.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 214.1±10.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2197.49
    ACD/KOC (pH 5.5): 8585.15
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2197.49
    ACD/KOC (pH 7.4): 8585.15
    Polar Surface Area: 42 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 228.4±3.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  8.118
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.849E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -6.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.7844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0704 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.030 

 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 = 1.552 (BCF = 35.63)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+005  hours   (4191 days)
    Half-Life from Model Lake : 1.097E+006  hours   (4.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0579          10.7         1000       
   Water     11.8            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.91            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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