ChemSpider 2D Image | (3β)-3,17,21-Tris(acetyloxy)pregn-5-en-20-one | C27H38O7

(3β)-3,17,21-Tris(acetyloxy)pregn-5-en-20-one

  • Molecular FormulaC27H38O7
  • Average mass474.586 Da
  • Monoisotopic mass474.261749 Da
  • ChemSpider ID96658

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-3,17,21-Tris(acetyloxy)pregn-5-en-20-one
(3β)-20-Oxopregn-5-en-3,17,21-triyl-triacetat [German] [ACD/IUPAC Name]
(3β)-20-Oxopregn-5-ene-3,17,21-triyl triacetate [ACD/IUPAC Name]
222-523-5 [EINECS]
3517-33-7 [RN]
Pregn-5-en-20-one, 3,17,21-tris(acetyloxy)-, (3β)- [ACD/Index Name]
Triacétate de (3β)-20-oxoprégn-5-ène-3,17,21-triyle [French] [ACD/IUPAC Name]
3β,17,21-trihydroxypregn-5-en-20-one 3,17,21-tri(acetate)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 231.4±30.2 °C
Index of Refraction: 1.537
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4247.50
ACD/KOC (pH 5.5): 13759.79
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4247.50
ACD/KOC (pH 7.4): 13759.79
Polar Surface Area: 96 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 398.0±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 6.43E-008 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):  0.02873
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9122  (months      )
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9173
   Biowin6 (MITI Non-Linear Model):   0.5307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2906
 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):  8.57E-006 Pa (6.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  6.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4301 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+005
      Log Koc:  5.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.156E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.721  days   
  Kb Half-Life at pH 7:      37.213  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.410 (BCF = 2573)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.905E+006  hours   (2.46E+005 days)
    Half-Life from Model Lake : 6.442E+007  hours   (2.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00866         1.4          1000       
   Water     5.35            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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