ChemSpider 2D Image | (-)-Carvomenthone | C10H18O

(-)-Carvomenthone

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID4937719

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Carvomenthone
(2S,5S)-2-Methyl-5-(1-methylethyl)cyclohexanone
(2S,5S)-5-Isopropyl-2-methylcyclohexanon [German] [ACD/IUPAC Name]
(2S,5S)-5-Isopropyl-2-methylcyclohexanone [ACD/IUPAC Name]
(2S,5S)-5-Isopropyl-2-méthylcyclohexanone [French] [ACD/IUPAC Name]
13163-73-0 [RN]
Cyclohexanone, 2-methyl-5-(1-methylethyl)-, (2S,5S)- [ACD/Index Name]
(2R,5R)-2-methyl-5-propan-2-ylcyclohexan-1-one
(2R,5R)-2-methyl-5-propan-2-yl-cyclohexan-1-one
(2R,5R)-5-isopropyl-2-methyl-1-cyclohexanone
More...

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

9089X37X82 [DBID]
UNII:9089X37X82 [DBID]
UNII-9089X37X82 [DBID]
UNII-D5PYY1B83Q [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1178 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 499707; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1185.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 499707; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 499707; 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
      1193 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 499707; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1181 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 499707; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130.) NIST Spectra nist ri
      1208 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 499707; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634.) NIST Spectra nist ri
      1552 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min >220C (10min) =>1C/min =>240C; CAS no: 499707; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, G.; Ozek, T.; Duran, A.; Duman, H., Composition of the essential oils of Rhabdosciadium oligocarpum (Post ex Boiss.) Hedge et Lamond and Rhabdosciadium microcalycinum Hand.-Mazz., Flavour Fragr. J., 21, 2006, 650-655.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 73.0±10.7 °C
Index of Refraction: 1.443
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.65
ACD/KOC (pH 5.5): 1187.93
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.65
ACD/KOC (pH 7.4): 1187.93
Polar Surface Area: 17 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 175.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.278  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  257.3
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  895.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.3352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2415
 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):  34.3 Pa (0.257 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-008 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-006 
       Mackay model           :  7E-006 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2425 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 1.510 (BCF = 32.34)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.646  hours
    Half-Life from Model Lake :      187.5  hours   (7.815 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.46  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            11           1000       
   Water     22.4            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.295           3.24e+003    0          
     Persistence Time: 414 hr

Click to predict properties on the Chemicalize site


Advertisement