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ChemSpider 2D Image | (2E)-2-[(2E)-2-Buten-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane | C13H20O

(2E)-2-[(2E)-2-Buten-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID15224425
  • Double-bond stereo - Double-bond stereo


More details:






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

Density: 1.0±0.0 g/cm3
Boiling Point: 250.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 46.8±0.0 kJ/mol
Flash Point: 101.8±0.0 °C
Index of Refraction: 1.548
Molar Refractivity: 61.5±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.10
ACD/KOC (pH 5.5): 2590.75
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 412.10
ACD/KOC (pH 7.4): 2590.75
Polar Surface Area: 9 Å2
Polarizability: 24.4±0.0 10-24cm3
Surface Tension: 36.2±0.0 dyne/cm
Molar Volume: 193.3±0.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0512  (Modified Grain method)
    Subcooled liquid VP: 0.0717 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):  11.62
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -1.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0492
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1468
 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):  9.56 Pa (0.0717 mm Hg)
  Log Koa (Koawin est  ): 6.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-007 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  2.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7576 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  657.7
      Log Koc:  2.818 

 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 = 2.559 (BCF = 362.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.709  hours
    Half-Life from Model Lake :      156.7  hours   (6.531 days)

 Removal In Wastewater Treatment:
    Total removal:              47.73  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    39.22  percent
    Total to Air:                8.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0723          1.02         1000       
   Water     10.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 987 hr




                    

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