ChemSpider 2D Image | kericembrenolide E | C20H28O4

kericembrenolide E

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8579969
  • 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

(3aS,4S,6E,10E,12S,14E,15aS)-4,12-Dihydroxy-6,10,14-trimethyl-3-methylen-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,4S,6E,10E,12S,14E,15aS)-4,12-Dihydroxy-6,10,14-trimethyl-3-methylene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2(3H)-one [ACD/IUPAC Name]
(3aS,4S,6E,10E,12S,14E,15aS)-4,12-Dihydroxy-6,10,14-triméthyl-3-méthylène-3a,4,5,8,9,12,13,15a-octahydrocyclotétradéca[b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Cyclotetradeca[b]furan-2(3H)-one, 3a,4,5,8,9,12,13,15a-octahydro-4,12-dihydroxy-6,10,14-trimethyl-3-methylene-, (3aS,4S,6E,10E,12S,14E,15aS)- [ACD/Index Name]
kericembrenolide E
104992-90-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 190.9±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.80
ACD/KOC (pH 5.5): 1726.75
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.80
ACD/KOC (pH 7.4): 1726.74
Polar Surface Area: 67 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 294.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  5.221
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.87 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 :   2.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -6.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5500
   Biowin6 (MITI Non-Linear Model):   0.1205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3449
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 10.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.9195 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.137497 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.681 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.4
      Log Koc:  2.270 

 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 = 2.167 (BCF = 146.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.606E+005  hours   (1.503E+004 days)
    Half-Life from Model Lake : 3.934E+006  hours   (1.639E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0171          0.169        1000       
   Water     24.3            360          1000       
   Soil      74              720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 469 hr




                    

Click to predict properties on the Chemicalize site