ChemSpider 2D Image | 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one | C16H24O

1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID6360

More details:






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

1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-on [German] [ACD/IUPAC Name]
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one [ACD/IUPAC Name]
1-(2,6,6-Triméthyl-2-cyclohexén-1-yl)-1,6-heptadién-3-one [French] [ACD/IUPAC Name]
1,6-Heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- [ACD/Index Name]
201-225-9 [EINECS]
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)hepta-1,6-dien-3-one
1-(2,6,6-Trimethyl-2-cyclohexenyl)-1,6-heptadien-3-one
1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one
allyl α ionone
MFCD00052729 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 137.6±20.8 °C
Index of Refraction: 1.514
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2077.68
ACD/KOC (pH 5.5): 8247.46
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2077.68
ACD/KOC (pH 7.4): 8247.46
Polar Surface Area: 17 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 250.3±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Modified Grain method)
    MP  (exp database):  <25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4591
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41539 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 :   3.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -1.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4598
   Biowin2 (Non-Linear Model)     :   0.0782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.1797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7185
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 7.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  8.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8828 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 180.7228 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.768749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.337502 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.614 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4109
      Log Koc:  3.614 

 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 = 3.636 (BCF = 4322)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.389  hours
    Half-Life from Model Lake :      175.7  hours   (7.321 days)

 Removal In Wastewater Treatment:
    Total removal:              89.87  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.016           0.434        1000       
   Water     5.32            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  43.3            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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