ChemSpider 2D Image | Furanodiene | C15H20O

Furanodiene

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID552233

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan [ACD/IUPAC Name]
(5E)-3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan [German] [ACD/IUPAC Name]
(5E)-3,6,10-Triméthyl-4,7,8,11-tétrahydrocyclodéca[b]furane [French] [ACD/IUPAC Name]
19912-61-9 [RN]
3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-
Cyclodeca[b]furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E)- [ACD/Index Name]
Furanodiene
(5E,9Z)-3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1886 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 19912619; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Dekebo, A.; Dagne, E., Essential oils of some Boswellia spp., myrrh and opopanax, Flavour Fragr. J., 18, 2003, 153-156.) NIST Spectra nist ri
      1887 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 19912619; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Phan, M.G.; Van, N.H.; Phan, T.S., Sesquiterpenoids fron the rhizomes of Curcuma aff. aeruginosa Roxb. of Vietnam, Tap chi Hoa hoc, 36(3), 1998, 67-72.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 309.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 137.1±6.1 °C
Index of Refraction: 1.499
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7114.26
ACD/KOC (pH 5.5): 19904.23
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7114.26
ACD/KOC (pH 7.4): 19904.23
Polar Surface Area: 13 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 228.8±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000574  (Modified Grain method)
    Subcooled liquid VP: 0.0019 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):  0.1005
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7775 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  0.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.8413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4209
 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):  0.253 Pa (0.0019 mm Hg)
  Log Koa (Koawin est  ): 6.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  5.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000428 
       Mackay model           :  0.000946 
       Octanol/air (Koa) model:  4.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.3069 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.967 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 4.308 (BCF = 2.031e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.0331 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.527  hours
    Half-Life from Model Lake :        140  hours   (5.833 days)

 Removal In Wastewater Treatment:
    Total removal:              94.49  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.30  percent
    Total to Air:                6.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.005           0.226        1000       
   Water     2.54            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  63.5            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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