ChemSpider 2D Image | (E)-8-Methyl-β-ionone | C14H22O

(E)-8-Methyl-β-ionone

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID4522526

  • Double-bond stereo - Double-bond stereo

More details:

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

Methyl-δ-ionone
(3E)-3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-3-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-3-Méthyl-4-(2,6,6-triméthyl-1-cyclohexén-1-yl)-3-butén-2-one [French] [ACD/IUPAC Name]
(E)-8-Methyl-β-ionone
(E)-isomethyl-?-ionone
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-methyl-1-buten-3-one
3-Buten-2-one, 3-methyl-4- (2,6,6-trimethyl-1-cyclohexen-1-yl)-
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- [ACD/Index Name]
More...

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

VAV72I3BFK [DBID]
FEMA No. 2713 [DBID]
NSC 66433 [DBID]
NSC66433 [DBID]
UNII:VAV72I3BFK [DBID]
UNII-VAV72I3BFK [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: 301.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 130.9±12.5 °C
Index of Refraction: 1.514
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 927.25
ACD/KOC (pH 5.5): 4629.35
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 927.25
ACD/KOC (pH 7.4): 4629.35
Polar Surface Area: 17 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 220.0±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00672  (Modified Grain method)
    Subcooled liquid VP: 0.0126 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):  2.309
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.952 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 :   2.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -1.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4722
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.2037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7215
 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):  1.68 Pa (0.0126 mm Hg)
  Log Koa (Koawin est  ): 6.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-006 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-005 
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.1835 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.485 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1108.808960 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.488 Min
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.8
      Log Koc:  2.707 

 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 = 3.128 (BCF = 1341)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000273 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.546  hours
    Half-Life from Model Lake :        170  hours   (7.085 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.79  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00136         0.0242       1000       
   Water     8.69            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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