ChemSpider 2D Image | 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one | C14H22O

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID55028

More details:






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

127-51-5 [RN]
204-846-3 [EINECS]
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- [ACD/Index Name]
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-on [German] [ACD/IUPAC Name]
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one [ACD/IUPAC Name]
3-Méthyl-4-(2,6,6-triméthyl-2-cyclohexén-1-yl)-3-butén-2-one [French] [ACD/IUPAC Name]
3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
4-(2,6,6-Trimethyl 2-cyclohexen-1-yl)-3-methyl-3-buten-2-one
L6UTJ A1 E1 E1 F1UY1&V1 [WLN]
3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 285.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 122.1±17.5 °C
Index of Refraction: 1.508
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): 4.22
ACD/BCF (pH 5.5): 947.63
ACD/KOC (pH 5.5): 4701.95
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 947.63
ACD/KOC (pH 7.4): 4701.95
Polar Surface Area: 17 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 222.0±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00972  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  2.98
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9473 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 :   2.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.855E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -1.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.777
      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)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6355
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 6.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7666 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    62.963127 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.210 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1034
      Log Koc:  3.014 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000283 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.437  hours
    Half-Life from Model Lake :      168.9  hours   (7.036 days)

 Removal In Wastewater Treatment:
    Total removal:              73.43  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    69.87  percent
    Total to Air:                2.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0201          0.338        1000       
   Water     9.15            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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