ChemSpider 2D Image | 5-Hydroxy-4-{(E)-2-[(14beta)-8-methyl-13-methylenepodocarpan-14-yl]vinyl}-2(5H)-furanone | C25H36O3

5-Hydroxy-4-{(E)-2-[(14β)-8-methyl-13-methylenepodocarpan-14-yl]vinyl}-2(5H)-furanone

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID9807157
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

2(5H)-Furanone, 5-hydroxy-4-[(E)-2-[(1R,4aR,4bS,8aS,10aR)-tetradecahydro-4b,8,8,10a-tetramethyl-2-methylene-1-phenanthrenyl]ethenyl]- [ACD/Index Name]
5-Hydroxy-4-{(E)-2-[(14β)-8-methyl-13-methylenepodocarpan-14-yl]vinyl}-2(5H)-furanone [ACD/IUPAC Name]
5-Hydroxy-4-{(E)-2-[(14β)-8-méthyl-13-méthylènepodocarpan-14-yl]vinyl}-2(5H)-furanone [French] [ACD/IUPAC Name]
5-Hydroxy-4-{(E)-2-[(14β)-8-methyl-13-methylenpodocarpan-14-yl]vinyl}-2(5H)-furanon [German] [ACD/IUPAC Name]
25-hydroxy-cheilanthatrien-19,25-olide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 205.4±22.9 °C
Index of Refraction: 1.555
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15949.41
ACD/KOC (pH 5.5): 35473.52
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15877.12
ACD/KOC (pH 7.4): 35312.76
Polar Surface Area: 47 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 349.0±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-012  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.01417
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01829 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 :   4.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -5.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0132  (months      )
   Biowin4 (Primary Survey Model) :   3.1910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4962
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2302
 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):  5.33E-008 Pa (4E-010 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.2 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8956 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.422501 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.587 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    :  5.603E+004
      Log Koc:  4.748 

 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 = 4.656 (BCF = 4.526e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.664E+004  hours   (1110 days)
    Half-Life from Model Lake : 2.908E+005  hours   (1.212E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00551         0.54         1000       
   Water     1.59            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.57e+003 hr




                    

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