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ChemSpider 2D Image | 1-[4-(Methylsulfanyl)phenyl]-3-phenyl-1-propanone | C16H16OS

1-[4-(Methylsulfanyl)phenyl]-3-phenyl-1-propanone

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID9520820

More details:

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

1-[4-(Methylsulfanyl)phenyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(Methylsulfanyl)phenyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[4-(Méthylsulfanyl)phényl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(methylthio)phenyl]-3-phenyl- [ACD/Index Name]
1-(4-(methylsulfanyl)phenyl)-3-phenylpropan-1-one
1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one
1-[4-(METHYLSULFANYL)PHENYL]-3-PHENYLPROPAN-1-ONE
3-phenyl-4'-thiomethylpropiophenone
3-phenyl-4-thiomethylpropiophenone
40027-88-1 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 232.4±12.5 °C
Index of Refraction: 1.606
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2256.62
ACD/KOC (pH 5.5): 8749.87
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2256.62
ACD/KOC (pH 7.4): 8749.87
Polar Surface Area: 42 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 226.6±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) =  4.47

 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):  3.299
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.550E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.373
      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)    :   0.1353
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3719
 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  ): 10.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8694 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.124E+004
      Log Koc:  4.051 

 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 = 1.904 (BCF = 80.25)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.087E+004  hours   (2536 days)
    Half-Life from Model Lake : 6.642E+005  hours   (2.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.084           11.7         1000       
   Water     11.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  7.83            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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