ChemSpider 2D Image | (R)-(−)-Carvone | C10H14O

(R)-(−)-Carvone

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID388655
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-(−)-Carvone
(-)-(4R)-carvone
(-)-(R)-carvone
(-)-carvone
(−)-Carvone
(4R)-Carvone
(5R)-2-Méthyl-5-(1-propèn-2-yl)-2-cyclohexén-1-one [French]
(5R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-on
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
(5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
More...

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

2249 [DBID]
5TO7X34D3D [DBID]
124931_ALDRICH [DBID]
22057_FLUKA [DBID]
22060_FLUKA [DBID]
2206714; 3588497 [DBID]
22070_FLUKA [DBID]
435759_ALDRICH [DBID]
AI3-39004 [DBID]
BB_NC-1762 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 230.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.481
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.31
ACD/KOC (pH 5.5): 796.41
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.31
ACD/KOC (pH 7.4): 796.41
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 159.8±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) =  3.07
    Log Kow (Exper. database match) =  2.71
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  228.5 deg C
    VP  (exp database):  1.03E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  367.1
       log Kow used: 2.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1300 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1310 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.17 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1310.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (exp database)
  Log Kaw used:  -2.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.6041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.3753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1361
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  3.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1986 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (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 = 1.387 (BCF = 24.36)
       log Kow used: 2.71 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.53  hours
    Half-Life from Model Lake :      217.7  hours   (9.07 days)

 Removal In Wastewater Treatment:
    Total removal:               7.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.65  percent
    Total to Air:                3.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           1.16         1000       
   Water     24.1            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 410 hr




                    

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