ChemSpider 2D Image | 3-hydroxy-5-phenyl-2-(phenylthio)cyclohex-2-en-1-one | C18H16O2S

3-hydroxy-5-phenyl-2-(phenylthio)cyclohex-2-en-1-one

  • Molecular FormulaC18H16O2S
  • Average mass296.383 Da
  • Monoisotopic mass296.087097 Da
  • ChemSpider ID2011620

More details:

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

2-Cyclohexen-1-one, 3-hydroxy-5-phenyl-2-(phenylthio)- [ACD/Index Name]
3-Hydroxy-5-phenyl-2-(phenylsulfanyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-phenyl-2-(phenylsulfanyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Hydroxy-5-phényl-2-(phénylsulfanyl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-hydroxy-5-phenyl-2-(phenylthio)cyclohex-2-en-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 454.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.8±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 9.32
ACD/KOC (pH 5.5): 58.70
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 63 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 231.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.48E-009 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):  7.837
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0829
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2211
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2624
 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):  3.31E-007 Pa (2.48E-009 mm Hg)
  Log Koa (Koawin est  ): 13.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  8.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6533 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1994
      Log Koc:  3.300 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+008  hours   (1.047E+007 days)
    Half-Life from Model Lake : 2.742E+009  hours   (1.143E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0108          1.86         1000       
   Water     12.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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