ChemSpider 2D Image | 2,2'-(2-Butene-1,4-diyl)bis(4-isobutoxy-3-cyclohexen-1-one) | C24H36O4

2,2'-(2-Butene-1,4-diyl)bis(4-isobutoxy-3-cyclohexen-1-one)

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID3380891

More details:

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

2,2'-(2-Buten-1,4-diyl)bis(4-isobutoxy-3-cyclohexen-1-on) [German] [ACD/IUPAC Name]
2,2'-(2-Butene-1,4-diyl)bis(4-isobutoxy-3-cyclohexen-1-one) [ACD/IUPAC Name]
2,2'-(2-Butène-1,4-diyl)bis(4-isobutoxy-3-cyclohexén-1-one) [French] [ACD/IUPAC Name]
3-Cyclohexen-1-one, 2,2'-(2-butene-1,4-diyl)bis[4-(2-methylpropoxy)- [ACD/Index Name]
4-isobutoxy-2-[4-(3-isobutoxy-6-oxo-2-cyclohexen-1-yl)-2-butenyl]-3-cyclohexen-1-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 534.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 228.8±30.2 °C
Index of Refraction: 1.513
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 927.62
ACD/KOC (pH 5.5): 4630.67
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 927.62
ACD/KOC (pH 7.4): 4630.67
Polar Surface Area: 53 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 372.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.14E-007 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):  0.5555
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.733 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1185
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0211
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7035
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  0.0368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.4776 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 338.0776 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.303 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.779 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.937500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    93.937500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.982 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    17.567 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.4
      Log Koc:  2.696 

 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 = 2.737 (BCF = 545.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+005  hours   (1.023E+004 days)
    Half-Life from Model Lake : 2.679E+006  hours   (1.116E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00845         0.225        1000       
   Water     15.1            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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