ChemSpider 2D Image | Dimethylionone | C15H24O

Dimethylionone

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4945526

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-Methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-penten-3-on [German] [ACD/IUPAC Name]
(1E)-2-Methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-penten-3-one [ACD/IUPAC Name]
(1E)-2-Méthyl-1-(2,6,6-triméthyl-2-cyclohexén-1-yl)-1-pentén-3-one [French] [ACD/IUPAC Name]
1-Penten-3-one, 2-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (1E)- [ACD/Index Name]
271-463-6 [EINECS]
68555-94-2 [RN]
Dimethylionone
(1E)-2-METHYL-1-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)PENT-1-EN-3-ONE
1,3-Dimethyl-α-ionone
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-methyl-
More...

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

7FHT56106E [DBID]
UNII:7FHT56106E [DBID]
AI3-36128 [DBID]
BRN 2616019 [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: 302.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 131.7±18.1 °C
Index of Refraction: 1.506
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1605.67
ACD/KOC (pH 5.5): 6858.15
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1605.67
ACD/KOC (pH 7.4): 6858.15
Polar Surface Area: 17 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 238.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00351  (Modified Grain method)
    Subcooled liquid VP: 0.00673 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9577
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1546 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 :   3.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -1.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3577
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6095
 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):  0.897 Pa (0.00673 mm Hg)
  Log Koa (Koawin est  ): 7.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  3.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.000273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8955 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1997
      Log Koc:  3.300 

 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 = 3.406 (BCF = 2546)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.826  hours
    Half-Life from Model Lake :      166.2  hours   (6.926 days)

 Removal In Wastewater Treatment:
    Total removal:              86.16  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.99  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.019           0.4          1000       
   Water     6.74            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  30.8            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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