ChemSpider 2D Image | 14-Oxabicyclo(10.3.0)pentadec-10-ene | C14H24O

14-Oxabicyclo(10.3.0)pentadec-10-ene

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID4756162

  • Double-bond stereo - Double-bond stereo

More details:

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

(12Z)-1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca[c]furan [ACD/IUPAC Name]
(12Z)-1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca[c]furan [German] [ACD/IUPAC Name]
(12Z)-1,3,3a,4,5,6,7,8,9,10,11,13a-Dodécahydrocyclododéca[c]furane [French] [ACD/IUPAC Name]
1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydro-2-oxa-cyclopentacyclododecene
1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca(c)furan
14-Oxabicyclo(10.3.0)pentadec-10-ene
255-080-1 [EINECS]
40785-62-4 [RN]
Cyclododeca(c)furan, 1,3,3a,4,5,6,7,8,9,10,11,13a-dodecahydro-
Cyclododeca[c]furan, 1,3,3a,4,5,6,7,8,9,10,11,13a-dodecahydro-, (12Z)- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 303.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 134.3±20.1 °C
    Index of Refraction: 1.464
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3263.47
    ACD/KOC (pH 5.5): 11394.25
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3263.47
    ACD/KOC (pH 7.4): 11394.25
    Polar Surface Area: 9 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 231.5±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00659  (Modified Grain method)
    Subcooled liquid VP: 0.00724 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):  2.001
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -1.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6894
 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):  0.965 Pa (0.00724 mm Hg)
  Log Koa (Koawin est  ): 6.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  9.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3297 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2134
      Log Koc:  3.329 

 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 = 3.174 (BCF = 1493)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000556 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.993  hours
    Half-Life from Model Lake :      153.7  hours   (6.403 days)

 Removal In Wastewater Treatment:
    Total removal:              80.13  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    75.80  percent
    Total to Air:                3.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0547          0.934        1000       
   Water     7.78            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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