ChemSpider 2D Image | 3-Hydroxy-5,5-dimethyl-2-[(4-methylphenyl)sulfanyl]-2-cyclohexen-1-one | C15H18O2S

3-Hydroxy-5,5-dimethyl-2-[(4-methylphenyl)sulfanyl]-2-cyclohexen-1-one

  • Molecular FormulaC15H18O2S
  • Average mass262.367 Da
  • Monoisotopic mass262.102753 Da
  • ChemSpider ID3925017

More details:

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

2-Cyclohexen-1-one, 3-hydroxy-5,5-dimethyl-2-[(4-methylphenyl)thio]- [ACD/Index Name]
3-Hydroxy-5,5-dimethyl-2-[(4-methylphenyl)sulfanyl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-5,5-dimethyl-2-[(4-methylphenyl)sulfanyl]-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Hydroxy-5,5-diméthyl-2-[(4-méthylphényl)sulfanyl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Hydroxy-5,5-dimethyl-2-[(4-methylphenyl)sulfanyl]cyclohex-2-en-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 188.2±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 85.33
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 63 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 220.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  18.76
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99803 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 :   9.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.790E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.2318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.1806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9099
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0309 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 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): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.2
      Log Koc:  2.308 

 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 = 2.033 (BCF = 108)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.817E+006  hours   (4.091E+005 days)
    Half-Life from Model Lake : 1.071E+008  hours   (4.462E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00647         2.01         1000       
   Water     12              900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.979           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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