ChemSpider 2D Image | ISOPULEGONE, (-)- | C10H16O

ISOPULEGONE, (-)-

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID31884

More details:

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

2-Isopropenyl-5-methylcyclohexanon [German] [ACD/IUPAC Name]
2-Isopropenyl-5-methylcyclohexanone [ACD/IUPAC Name]
2-Isopropényl-5-méthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 5-methyl-2-(1-methylethenyl)- [ACD/Index Name]
ISOPULEGONE, (-)-
ISOPULEGONE, (+)-
ISOPULEGONE, (±)-
p-menth-8-en-3-one
(-)-trans-Isopulegone
(-)-trans-p-Menth-8-en-3-one
More...

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

681XD66YSR [DBID]
AHQ6120987 [DBID]
C11951 [DBID]
CHEBI:37046 [DBID]
ERN62726IX [DBID]
FEMA No. 2964 [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: 216.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 79.5±19.2 °C
Index of Refraction: 1.457
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.22
ACD/KOC (pH 5.5): 507.19
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.22
ACD/KOC (pH 7.4): 507.19
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 168.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.219  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  266.2
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.09 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 :   1.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.102
      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)    :   0.4742
   Biowin6 (MITI Non-Linear Model):   0.3801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  27.2 Pa (0.204 mm Hg)
  Log Koa (Koawin est  ): 5.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  3.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-006 
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  2.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5542 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.4E-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 = 1.505 (BCF = 31.96)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.419  hours
    Half-Life from Model Lake :      173.5  hours   (7.229 days)

 Removal In Wastewater Treatment:
    Total removal:              10.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.481           3.18         1000       
   Water     22.3            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.289           3.24e+003    0          
     Persistence Time: 402 hr

Click to predict properties on the Chemicalize site


Advertisement