ChemSpider 2D Image | KETOPELENOLIDE A | C15H22O3

KETOPELENOLIDE A

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID4952643
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,3aS,6Z,10S,11aR)-3,6,10-Trimethyl-3a,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9(3H,4H)-dion [German] [ACD/IUPAC Name]
(3R,3aS,6Z,10S,11aR)-3,6,10-Trimethyl-3a,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9(3H,4H)-dione [ACD/IUPAC Name]
(3R,3aS,6Z,10S,11aR)-3,6,10-Triméthyl-3a,5,8,10,11,11a-hexahydrocyclodéca[b]furane-2,9(3H,4H)-dione [French] [ACD/IUPAC Name]
17909-92-1 [RN]
Cyclodeca[b]furan-2,9(3H,4H)-dione, 3a,5,8,10,11,11a-hexahydro-3,6,10-trimethyl-, (3R,3aS,6Z,10S,11aR)- [ACD/Index Name]
KETOPELENOLIDE A
(3R,3aS,6Z,10S,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[d]furan-2,9-dione
(3R,3aS,6Z,10S,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[d]furan-2,9-quinone
Cyclodeca(b)furan-2,9(3H,4H)-dione, 3a,5,8,10,11,11a-hexahydro-3,6,10-trimethyl-, (3R-(3R*,3aS*,6E,10S*,11aR*))-
Cyclodeca[b]furan-2,9(3H,4H)-dione,3a,5,8,10,11,11a-hexahydro-3,6,10-trimethyl-, (3R,3aS,6E,10S,11aR)-
More...

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

28T7QTM18O [DBID]
UNII:28T7QTM18O [DBID]
UNII-28T7QTM18O [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 179.7±28.8 °C
Index of Refraction: 1.471
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.31
ACD/KOC (pH 5.5): 490.62
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.31
ACD/KOC (pH 7.4): 490.62
Polar Surface Area: 43 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 246.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-005 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):  350.9
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5650
   Biowin6 (MITI Non-Linear Model):   0.2877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0184
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 6.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0554 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.4
      Log Koc:  2.579 

 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 = 0.947 (BCF = 8.855)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2289  hours   (95.37 days)
    Half-Life from Model Lake :  2.51E+004  hours   (1046 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0586          0.509        1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 423 hr




                    

Click to predict properties on the Chemicalize site






Advertisement