ChemSpider 2D Image | Pulegenone | C9H14O

Pulegenone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID10179087

More details:

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

2-Cyclopenten-1-one, 5-methyl-2-(1-methylethyl)- [ACD/Index Name]
2-Isipropyl-4-methylcyclopenten-3-one
2-Isopropyl-5-methyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Isopropyl-5-methyl-2-cyclopenten-1-one [ACD/IUPAC Name]
2-Isopropyl-5-méthyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
5587-79-1 [RN]
5-Methyl-2-(1-methylethyl)-2-cyclopenten-1-one
Pulegenone
2-isopropyl-5-methylcyclopent-2-en-1-one
5-Methyl-2-(1-methylethyl)-2-cyclopenten-1-one, 9CI
More...

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.6±9.8 °C
Index of Refraction: 1.469
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.93
ACD/KOC (pH 5.5): 285.65
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.93
ACD/KOC (pH 7.4): 285.65
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 148.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.566  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  531.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.55 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 :   6.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.3689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1145
 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):  69.3 Pa (0.52 mm Hg)
  Log Koa (Koawin est  ): 5.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-008 
       Octanol/air (Koa) model:  3.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-006 
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  2.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4916 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 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): 2.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.47
      Log Koc:  1.835 

 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 = 1.288 (BCF = 19.42)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.6  hours
    Half-Life from Model Lake :      225.1  hours   (9.379 days)

 Removal In Wastewater Treatment:
    Total removal:               6.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                3.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           1.67         1000       
   Water     25.1            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 406 hr

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