ChemSpider 2D Image | (4R,5E,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one | C15H20O4

(4R,5E,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID8168554

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4R,5E,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one [ACD/IUPAC Name]
(4R,5E,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-dimethylen-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(4R,5E,9S,11aS)-4,9-Dihydroxy-6-méthyl-3,10-diméthylène-3a,4,7,8,9,10,11,11a-octahydrocyclodéca[b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Cyclodeca[b]furan-2(3H)-one, 3a,4,7,8,9,10,11,11a-octahydro-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-, (4R,5E,9S,11aS)- [ACD/Index Name]
(4R,9S,11aS,E)-4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one
(E)-(4R,9S,11aS)-4,9-Dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
1,6-Dihydroxy-4,10(14),11(13)-germacratrien-12,8-olide
60362-95-0 [RN]
Tanachin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 184.5±22.2 °C
Index of Refraction: 1.551
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.41
ACD/KOC (pH 5.5): 223.13
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.41
ACD/KOC (pH 7.4): 223.13
Polar Surface Area: 67 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 222.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  1019
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4032.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1133
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7321
   Biowin6 (MITI Non-Linear Model):   0.4263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6240
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 9.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  0.000332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.0259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0040 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.337502 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.399 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.15
      Log Koc:  1.007 

 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 = 0.459 (BCF = 2.878)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+006  hours   (6.78E+004 days)
    Half-Life from Model Lake : 1.775E+007  hours   (7.396E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0475          0.424        1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 405 hr

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