ChemSpider 2D Image | (2E)-1-(2,2-Dimethyl-6-methylenecyclohexyl)-2-buten-1-one | C13H20O

(2E)-1-(2,2-Dimethyl-6-methylenecyclohexyl)-2-buten-1-one

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID8012734
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2,2-Dimethyl-6-methylencyclohexyl)-2-buten-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,2-Dimethyl-6-methylenecyclohexyl)-2-buten-1-one [ACD/IUPAC Name]
(2E)-1-(2,2-Diméthyl-6-méthylènecyclohexyl)-2-butén-1-one [French] [ACD/IUPAC Name]
2-Buten-1-one, 1-(2,2-dimethyl-6-methylenecyclohexyl)-, (2E)- [ACD/Index Name]
1-(2,2-DIMETHYL-6-METHYLIDENECYCLOHEXYL)BUT-2-EN-1-ONE
2-Buten-1-one,1-(2,2-dimethyl-6-methylenecyclohexyl)-
31191-93-2 [RN]
35087-49-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 106.1±19.2 °C
Index of Refraction: 1.478
Molar Refractivity: 59.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.96
ACD/KOC (pH 5.5): 1748.66
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.96
ACD/KOC (pH 7.4): 1748.66
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 211.1±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Modified Grain method)
    Subcooled liquid VP: 0.0347 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):  8.831
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.202 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 :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.020E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.2610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7434
 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):  4.63 Pa (0.0347 mm Hg)
  Log Koa (Koawin est  ): 6.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-007 
       Octanol/air (Koa) model:  9.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.19E-005 
       Octanol/air (Koa) model:  7.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3951 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.2351 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.768750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    15.550 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.766 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  668.6
      Log Koc:  2.825 

 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 = 2.667 (BCF = 464.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.722  hours
    Half-Life from Model Lake :      189.6  hours   (7.9 days)

 Removal In Wastewater Treatment:
    Total removal:              51.52  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.57  percent
    Total to Air:                3.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.06         1000       
   Water     11.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  6.42            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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