ChemSpider 2D Image | (+/-)-Muscone | C16H30O

(±)-Muscone

  • Molecular FormulaC16H30O
  • Average mass238.409 Da
  • Monoisotopic mass238.229660 Da
  • ChemSpider ID10483

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(±)-Muscone
208-795-8 [EINECS]
3-Methylcyclopentadecanon [German] [ACD/IUPAC Name]
3-Methylcyclopentadecanone [ACD/IUPAC Name]
3-Méthylcyclopentadécanone [French] [ACD/IUPAC Name]
541-91-3 [RN]
5JO79R7S9R
Cyclopentadecanone, 3-methyl- [ACD/Index Name]
Muscone [Wiki]
MUSCONE, (±)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-38746 [DBID]
AIDS002234 [DBID]
AIDS-002234 [DBID]
FEMA No. 3434 [DBID]
HSDB 1219 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2031 (estimated with error: 57) NIST Spectra mainlib_43044
    • Retention Index (Normal Alkane):

      1831 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541913; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541913; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2281 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 541913; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 541913; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 329.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 145.3±11.3 °C
Index of Refraction: 1.437
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11102.06
ACD/KOC (pH 5.5): 27370.88
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11102.06
ACD/KOC (pH 7.4): 27370.88
Polar Surface Area: 17 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 282.6±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000469  (Modified Grain method)
    BP  (exp database):  329 deg C
    Subcooled liquid VP: 0.000815 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):  0.2213
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-004  atm-m3/mole
   Group Method:   4.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.648E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -1.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.3037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3899
   Biowin6 (MITI Non-Linear Model):   0.3638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1561
 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):  0.109 Pa (0.000815 mm Hg)
  Log Koa (Koawin est  ): 7.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  6.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000996 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.000503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8076 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6060
      Log Koc:  3.782 

 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 = 3.892 (BCF = 7795)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.428  hours
    Half-Life from Model Lake :      166.9  hours   (6.953 days)

 Removal In Wastewater Treatment:
    Total removal:              92.06  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.84  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.225           8.61         1000       
   Water     3.84            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  53.4            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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