ChemSpider 2D Image | (R)-(+)-Pulegone | C10H16O


  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID390923
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source

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

(5R)-2-Isopropyliden-5-methylcyclohexanon [German] [ACD/IUPAC Name]
(5R)-2-Isopropylidene-5-methylcyclohexanone [ACD/IUPAC Name]
(5R)-2-Isopropylidène-5-méthylcyclohexanone [French] [ACD/IUPAC Name]

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

2040703 [DBID]
2963 [DBID]
MFCD00063000 [DBID]
82569_FLUKA [DBID]
AI3-11218 [DBID]
C09893 [DBID]
CHEBI:35596 [DBID]
FEMA No. 2963 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 224.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 82.2±0.0 °C
    Index of Refraction: 1.470
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.02
    ACD/KOC (pH 5.5): 1184.11
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.02
    ACD/KOC (pH 7.4): 1184.11
    Polar Surface Area: 17 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 29.5±3.0 dyne/cm
    Molar Volume: 164.8±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) =  3.20
        Log Kow (Exper. database match) =  3.08
           Exper. Ref:  Griffin,S et al. (1999)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  227.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  10.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  < 25 deg C
        BP  (exp database):  224 deg C
        VP  (exp database):  1.23E-01 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  173.7
           log Kow used: 3.08 (expkow database)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  212.83 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 :   1.04E-004  atm-m3/mole
       Group Method:   5.87E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.868E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.08  (exp database)
      Log Kaw used:  -2.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.451
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6819
       Biowin2 (Non-Linear Model)     :   0.5972
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4498
       Biowin6 (MITI Non-Linear Model):   0.4019
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1151
     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):  16.4 Pa (0.123 mm Hg)
      Log Koa (Koawin est  ): 5.451
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.83E-007 
           Octanol/air (Koa) model:  6.93E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.61E-006 
           Mackay model           :  1.46E-005 
           Octanol/air (Koa) model:  5.55E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 112.1689 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.144 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
          Half-Life =     0.024 Days (at 7E11 mol/cm3)
          Half-Life =     34.337 Min
       Fraction sorbed to airborne particulates (phi): 1.06E-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 = 1.672 (BCF = 46.95)
           log Kow used: 3.08 (expkow database)
     Volatilization from Water:
        Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      13.57  hours
        Half-Life from Model Lake :      251.4  hours   (10.48 days)
     Removal In Wastewater Treatment:
        Total removal:               9.20  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.20  percent
        Total to Air:                2.88  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.059           0.458        1000       
       Water     23              360          1000       
       Soil      76.5            720          1000       
       Sediment  0.448           3.24e+003    0          
         Persistence Time: 433 hr

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