ChemSpider 2D Image | 2-(5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate | C27H36O8

2-(5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID473793

More details:

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

2-(5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate [ACD/IUPAC Name]
2-(5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl-acetat [German] [ACD/IUPAC Name]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 6b-[2-(acetyloxy)acetyl]-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5,12-dihydroxy-4a,6a-dimethyl-8-propyl- [ACD/Index Name]
Acétate de 2-(5,12-dihydroxy-4a,6a-diméthyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
(22R)-21-Acetoxy-6α,11β-dihydroxy-16α,17α-propylmethylenedioxypregna-1,4-diene-3,20-dione
(22R)-21-Acetoxy-6β,11β-dihydroxy-16α,17α-propylmethylenedioxypregna-1,4-diene-3,20-dione
(22S)-21-Acetoxy-6α,11β-dihydroxy-16α,17α-propylmethylenedioxypregna-1,4-diene-3,20-dione
(22S)-21-Acetoxy-6β,11β-dihydroxy-16α,17α-propylmethylenedioxypregna-1,4-diene-3,20-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 214.4±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.99
ACD/KOC (pH 5.5): 698.19
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.99
ACD/KOC (pH 7.4): 698.19
Polar Surface Area: 119 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 372.0±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-016  (Modified Grain method)
    Subcooled liquid VP: 8.72E-014 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):  2.049
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.785E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -15.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2263
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8810  (months      )
   Biowin4 (Primary Survey Model) :   3.1065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6806
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5723
 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):  1.16E-011 Pa (8.72E-014 mm Hg)
  Log Koa (Koawin est  ): 19.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+005 
       Octanol/air (Koa) model:  2.66E+006 
   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 = 106.9285 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.659 (BCF = 45.63)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.997E+014  hours   (2.082E+013 days)
    Half-Life from Model Lake : 5.451E+015  hours   (2.271E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000228        2.15         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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