ChemSpider 2D Image | Algestone acetophenide | C29H36O4

Algestone acetophenide

  • Molecular FormulaC29H36O4
  • Average mass448.594 Da
  • Monoisotopic mass448.261353 Da
  • ChemSpider ID4447595
  • defined stereocentres - 8 of 8 defined stereocentres


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

(4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one [ACD/IUPAC Name]
(4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)-6b-Acétyl-4a,6a,8-triméthyl-8-phényl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tétradécahydro-2H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-one [French] [ACD/IUPAC Name]
[16a(R)]-16,17-[(1-Phenylethylidene)bis(oxy)]pregn-4-ene-3,20-dione
16a,17a-Dihydroxyprogesterone Acetophenide
16a,17-Dihydroxypregn-4-ene-3,20-dione Cyclic Acetal with Acetophenone
16α,17α-Dihydroxyprogesterone acetophenide
16α,17α-Dihydroxyprogesterone acetophenide
246-195-8 [EINECS]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 6b-acetyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-4a,6a,8-trimethyl-8-phenyl-, (4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SQ 15101 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 246.7±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8833.58
ACD/KOC (pH 5.5): 23239.93
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8833.58
ACD/KOC (pH 7.4): 23239.93
Polar Surface Area: 53 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 374.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-010  (Modified Grain method)
    MP  (exp database):  150.5 deg C
    Subcooled liquid VP: 8.84E-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):  0.02864
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.625E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7547
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5277  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1322
 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):  1.18E-006 Pa (8.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8353 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8222
      Log Koc:  3.915 

 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 = 3.560 (BCF = 3633)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+008  hours   (4.613E+006 days)
    Half-Life from Model Lake : 1.208E+009  hours   (5.033E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000303        1.85         1000       
   Water     1.93            4.32e+003    1000       
   Soil      69.8            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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