ChemSpider 2D Image | Dodonolide | C20H24O3

Dodonolide

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID558776
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7S,8E,10Z)-7-[2-(3-Furyl)ethyl]-6,7-dimethyl-4,5,6,7-tetrahydrocyclodeca[c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(6R,7S,8E,10Z)-7-[2-(3-Furyl)ethyl]-6,7-dimethyl-4,5,6,7-tetrahydrocyclodeca[c]furan-1(3H)-one [ACD/IUPAC Name]
(6R,7S,8E,10Z)-7-[2-(3-Furyl)éthyl]-6,7-diméthyl-4,5,6,7-tétrahydrocyclodéca[c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Cyclodeca[c]furan-1(3H)-one, 7-[2-(3-furanyl)ethyl]-4,5,6,7-tetrahydro-6,7-dimethyl-, (6R,7S,8E,10Z)- [ACD/Index Name]
Dodonolide
rel-(6R,7S,8E,10Z)-7-[2-(3-furyl)ethyl]-6,7-dimethyl-4,5,6,7-tetrahydrocyclodeca[c]furan-1(3H)-one
15,16-Epoxy-5,10-seco-clerodan-1(10),2,4,13(16),14-pentaen-18,19-olide
349534-73-2 [RN]
7-(2-Furan-3-yl-ethyl)-6,7-dimethyl-4,5,6,7-tetrahydro-3H-cyclodeca[c]furan-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.8±21.8 °C
Index of Refraction: 1.558
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3089.44
ACD/KOC (pH 5.5): 10955.96
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3089.44
ACD/KOC (pH 7.4): 10955.96
Polar Surface Area: 39 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 280.4±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  0.2115
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -2.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6437
   Biowin2 (Non-Linear Model)     :   0.8184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4822
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 8.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  5.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.00404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0118 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.534996 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.431 Min
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+005
      Log Koc:  5.030 

 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 = 3.530 (BCF = 3386)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.08  hours   (1.253 days)
    Half-Life from Model Lake :      476.3  hours   (19.85 days)

 Removal In Wastewater Treatment:
    Total removal:              88.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.32  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00721         0.242        1000       
   Water     6.99            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  43.8            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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