ChemSpider 2D Image | 6-Isopropylidene-2-methyl-2-cyclohexen-1-one | C10H14O

6-Isopropylidene-2-methyl-2-cyclohexen-1-one

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID55076

More details:






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

2-Cyclohexen-1-one, 2-methyl-6-(1-methylethylidene)- [ACD/Index Name]
6-Isopropyliden-2-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
6-Isopropylidene-2-methyl-2-cyclohexen-1-one [ACD/IUPAC Name]
6-Isopropylidène-2-méthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
824975-86-2 [RN]
MFCD24710382
Pulespenone

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

FEMA No. 3560 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 239.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 93.7±19.5 °C
Index of Refraction: 1.496
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.39
ACD/KOC (pH 5.5): 949.48
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.39
ACD/KOC (pH 7.4): 949.48
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 156.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.4 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 :   5.74E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.750
      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)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.3970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1081
 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):  12.9 Pa (0.0964 mm Hg)
  Log Koa (Koawin est  ): 5.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-006 
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6206 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.453121 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.759 Min
   Fraction sorbed to airborne particulates (phi): 1.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.3
      Log Koc:  2.101 

 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 = 1.700 (BCF = 50.17)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.75  hours
    Half-Life from Model Lake :      252.8  hours   (10.53 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                2.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0558          0.436        1000       
   Water     23              360          1000       
   Soil      76.5            720          1000       
   Sediment  0.481           3.24e+003    0          
     Persistence Time: 435 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.4 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 :   5.74E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.750
      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)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.3970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1081
 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):  12.9 Pa (0.0964 mm Hg)
  Log Koa (Koawin est  ): 5.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-006 
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6206 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.453121 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.759 Min
   Fraction sorbed to airborne particulates (phi): 1.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.3
      Log Koc:  2.101 

 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 = 1.700 (BCF = 50.17)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.75  hours
    Half-Life from Model Lake :      252.8  hours   (10.53 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                2.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0558          0.436        1000       
   Water     23              360          1000       
   Soil      76.5            720          1000       
   Sediment  0.481           3.24e+003    0          
     Persistence Time: 435 hr




                    

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