6b-Glycoloyl-5,12-dihydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

Molecular FormulaC₂₅H₃₄O₇
Average mass446.533 Da
Monoisotopic mass446.230438 Da
ChemSpider ID550043

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Names and Synonyms

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

2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5,12-dihydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-8-propyl- [ACD/Index Name]

5,12-Dihydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodécahydro-2H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-one [French] [ACD/IUPAC Name]

6b-Glycoloyl-5,12-dihydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-on [German] [ACD/IUPAC Name]

6b-Glycoloyl-5,12-dihydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one [ACD/IUPAC Name]

(22S)-6α,11β,21-Trihydroxy-16α,17α-propylmethylenedioxypregna-1,4-diene-3,20-dione

577777-51-6 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  3361 (estimated with error: 174) NIST Spectra mainlib_103135

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

Density:	1.3±0.1 g/cm³
Boiling Point:	641.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization:	108.5±6.0 kJ/mol
Flash Point:	216.8±25.0 °C
Index of Refraction:	1.607
Molar Refractivity:	115.4±0.4 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.57
ACD/LogD (pH 5.5):	1.82
ACD/BCF (pH 5.5):	14.15
ACD/KOC (pH 5.5):	231.94
ACD/LogD (pH 7.4):	1.82
ACD/BCF (pH 7.4):	14.15
ACD/KOC (pH 7.4):	231.94
Polar Surface Area:	113 Å²
Polarizability:	45.7±0.5 10^-24cm³
Surface Tension:	60.5±5.0 dyne/cm
Molar Volume:	334.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  12.86
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.528E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2217
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9936  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6227
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5318
 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):  4.64E-012 Pa (3.48E-014 mm Hg)
  Log Koa (Koawin est  ): 14.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+005 
       Octanol/air (Koa) model:  68.9 
   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 = 108.3573 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.181 (BCF = 15.16)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+010  hours   (2.148E+009 days)
    Half-Life from Model Lake : 5.624E+011  hours   (2.343E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0646          2.13         1000       
   Water     20.6            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site

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6b-Glycoloyl-5,12-dihydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

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