ChemSpider 2D Image | Furanodienone | C15H18O2

Furanodienone

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID5005800

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E,9E)-3,6,10-Trimethyl-8,11-dihydrocyclodeca[b]furan-4(7H)-on [German] [ACD/IUPAC Name]
(5E,9E)-3,6,10-Trimethyl-8,11-dihydrocyclodeca[b]furan-4(7H)-one [ACD/IUPAC Name]
(5E,9E)-3,6,10-Triméthyl-8,11-dihydrocyclodéca[b]furan-4(7H)-one [French] [ACD/IUPAC Name]
24268-41-5 [RN]
Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5E,9E)- [ACD/Index Name]
Furanodienone
(5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
C16960

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 172.0±20.6 °C
Index of Refraction: 1.510
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1459.94
ACD/KOC (pH 5.5): 6406.64
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1459.94
ACD/KOC (pH 7.4): 6406.64
Polar Surface Area: 30 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 225.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000395 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):  4.793
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.84 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 :   3.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -2.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2974
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2252
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6324
 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):  0.0527 Pa (0.000395 mm Hg)
  Log Koa (Koawin est  ): 7.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-005 
       Octanol/air (Koa) model:  4.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.5446 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.668751 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.332 Min
   Fraction sorbed to airborne particulates (phi): 0.00329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.1
      Log Koc:  2.228 

 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 = 2.727 (BCF = 533.6)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.89  hours   (1.079 days)
    Half-Life from Model Lake :      409.7  hours   (17.07 days)

 Removal In Wastewater Treatment:
    Total removal:              53.95  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.59  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0175          0.357        1000       
   Water     13.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  9.24            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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