ChemSpider 2D Image | (1R)-2-[(13alpha,14beta)-13-Formyl-8-methylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl acetate | C27H40O6

(1R)-2-[(13α,14β)-13-Formyl-8-methylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl acetate

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID2338861
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R)-2-[(13α,14β)-13-Formyl-8-methylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl acetate [ACD/IUPAC Name]
(1R)-2-[(13α,14β)-13-Formyl-8-methylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl-acetat [German] [ACD/IUPAC Name]
2-Phenanthrenecarboxaldehyde, 1-[(2R)-2-(acetyloxy)-2-[(2R)-2,5-dihydro-2-hydroxy-5-oxo-3-furanyl]ethyl]tetradecahydro-4b,8,8,10a-tetramethyl-, (1R,2S,4aS,4bS,8aS,10aS)- [ACD/Index Name]
Acétate de (1R)-2-[(13α,14β)-13-formyl-8-méthylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]éthyle [French] [ACD/IUPAC Name]
121449-94-3 [RN]
D(15),24-Dinor-13,17-secochol-20(22)-en-23-oic acid, 17-(acetyloxy)-21,21-dihydroxy-4,4,8-trimethyl-18-oxo-, γ-lactone, (5α,13α,17R,21R)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 191.4±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3566.92
ACD/KOC (pH 5.5): 12142.77
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3549.76
ACD/KOC (pH 7.4): 12084.37
Polar Surface Area: 90 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 397.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-012 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):  0.1636
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.890E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0076  (months      )
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0120
   Biowin6 (MITI Non-Linear Model):   0.6293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8217
 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):  4.39E-010 Pa (3.29E-012 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+003 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0369 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  3055
      Log Koc:  3.485 

 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 = 3.269 (BCF = 1859)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+010  hours   (4.633E+008 days)
    Half-Life from Model Lake : 1.213E+011  hours   (5.055E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0241          1.54         1000       
   Water     7.4             1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 2.56e+003 hr


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