ChemSpider 2D Image | 1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE | C14H24OS

1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE

  • Molecular FormulaC14H24OS
  • Average mass240.405 Da
  • Monoisotopic mass240.154785 Da
  • ChemSpider ID15278908

More details:






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

1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE
1-[3-(Methylthio)butyryl]-2,6,6-trimethylcyclohexene,
1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
3-(Methylsulfanyl)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanon [German] [ACD/IUPAC Name]
3-(Methylsulfanyl)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone [ACD/IUPAC Name]
3-(Méthylsulfanyl)-1-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1-butanone [French] [ACD/IUPAC Name]
3-(Methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
3-(Methylthio)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-1-one
68697-67-6 [RN]
L6UTJ A1 BV1Y1&S1 C1 C1 [WLN]
More...

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

2TCW7MIT5C [DBID]
UNII:2TCW7MIT5C [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 333.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.5±11.7 °C
Index of Refraction: 1.492
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.10
ACD/KOC (pH 5.5): 5587.98
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1206.10
ACD/KOC (pH 7.4): 5587.98
Polar Surface Area: 42 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 249.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000338  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  2.847
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -3.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.0704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2423
   Biowin6 (MITI Non-Linear Model):   0.1145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7878
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 8.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.00821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.2500 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1997
      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 = 2.882 (BCF = 761.6)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      352.1  hours   (14.67 days)
    Half-Life from Model Lake :       3971  hours   (165.5 days)

 Removal In Wastewater Treatment:
    Total removal:              63.65  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0426          1.09         1000       
   Water     14.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

Click to predict properties on the Chemicalize site