ChemSpider 2D Image | 3,4-Dimethyl-2-cyclohexen-1-one | C8H12O

3,4-Dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID492022

More details:

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

2-Cyclohexen-1-one, 3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3,4-Diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3,4-Dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
10463-42-0 [RN]
MFCD24687909

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 191.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 72.5±9.8 °C
Index of Refraction: 1.461
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.40
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.40
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 134.2±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.757  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1373
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  779.27 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 :   4.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -2.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6953
   Biowin2 (Non-Linear Model)     :   0.6883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5193
   Biowin6 (MITI Non-Linear Model):   0.5461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0109
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  92.4 Pa (0.693 mm Hg)
  Log Koa (Koawin est  ): 4.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-008 
       Octanol/air (Koa) model:  1.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-006 
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2415 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.57
      Log Koc:  1.608 

 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 = 0.967 (BCF = 9.26)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.21  hours
    Half-Life from Model Lake :      248.5  hours   (10.35 days)

 Removal In Wastewater Treatment:
    Total removal:               4.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           1.65         1000       
   Water     29.4            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 378 hr

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