ChemSpider 2D Image | 3,20-Dioxopregn-4-ene-11,16,21-triyl triacetate | C27H36O8

3,20-Dioxopregn-4-ene-11,16,21-triyl triacetate

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID470990

More details:

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

3,20-Dioxopregn-4-en-11,16,21-triyl-triacetat [German] [ACD/IUPAC Name]
3,20-Dioxopregn-4-ene-11,16,21-triyl triacetate [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 11,16,21-tris(acetyloxy)- [ACD/Index Name]
Triacétate de 3,20-dioxoprégn-4-ène-11,16,21-triyle [French] [ACD/IUPAC Name]
11,16-Bis(acetyloxy)-3,20-dioxopregn-4-en-21-yl acetate
Androst-4-ene-3,20-dione, 11,16,22-triacetoxy-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 249.5±30.2 °C
Index of Refraction: 1.541
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.52
ACD/KOC (pH 5.5): 1389.11
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.52
ACD/KOC (pH 7.4): 1389.11
Polar Surface Area: 113 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 395.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-009 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):  4.703
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6833
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.4784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9112
   Biowin6 (MITI Non-Linear Model):   0.3593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0294
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1781 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.624E+004
      Log Koc:  4.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.123E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.778  days   
  Kb Half-Life at pH 7:      37.783  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.334 (BCF = 21.57)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+011  hours   (8.697E+009 days)
    Half-Life from Model Lake : 2.277E+012  hours   (9.488E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       5.42e-006       2.04         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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