ChemSpider 2D Image | 3-{1-[(Cyclohexylmethyl)sulfanyl]-3-methylbutyl}-4-hydroxy-6-phenyl-2H-pyran-2-one | C23H30O3S

3-{1-[(Cyclohexylmethyl)sulfanyl]-3-methylbutyl}-4-hydroxy-6-phenyl-2H-pyran-2-one

  • Molecular FormulaC23H30O3S
  • Average mass386.547 Da
  • Monoisotopic mass386.191559 Da
  • ChemSpider ID13780218

More details:

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

2H-Pyran-2-one, 3-[1-[(cyclohexylmethyl)thio]-3-methylbutyl]-4-hydroxy-6-phenyl- [ACD/Index Name]
3-{1-[(Cyclohexylmethyl)sulfanyl]-3-methylbutyl}-4-hydroxy-6-phenyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-{1-[(Cyclohexylmethyl)sulfanyl]-3-methylbutyl}-4-hydroxy-6-phenyl-2H-pyran-2-one [ACD/IUPAC Name]
3-{1-[(Cyclohexylméthyl)sulfanyl]-3-méthylbutyl}-4-hydroxy-6-phényl-2H-pyran-2-one [French] [ACD/IUPAC Name]
3-(1-Cyclohexylmethylsulfanyl-3-methyl-butyl)-4-hydroxy-6-phenyl-pyran-2-one
C-3-substituted Pyran-2-one 17

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 6658.42
ACD/KOC (pH 5.5): 12095.45
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 115.16
ACD/KOC (pH 7.4): 209.19
Polar Surface Area: 72 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 334.2±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  0.03775
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0245
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2237
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1913
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 13.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  8.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8055 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.366E+004
      Log Koc:  4.730 

 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 = 3.801 (BCF = 6327)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.298E+006  hours   (9.573E+004 days)
    Half-Life from Model Lake : 2.507E+007  hours   (1.044E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.00718         0.349        1000       
   Water     4.83            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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