ChemSpider 2D Image | Andrastin C | C28H40O6

Andrastin C

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID8157850

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Andrastin C
(3β,5β,8α,9β,10α,13α)-3-Acétoxy-17-hydroxy-4,4,8,12,16-pentaméthyl-15-oxoandrosta-11,16-diène-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
Androsta-11,16-diene-14-carboxylic acid, 3-(acetyloxy)-17-hydroxy-4,4,8,12,16-pentamethyl-15-oxo-, methyl ester, (3β,5β,8α,9β,10α,13α)- [ACD/Index Name]
Methyl (3β,5β,8α,9β,10α,13α)-3-acetoxy-17-hydroxy-4,4,8,12,16-pentamethyl-15-oxoandrosta-11,16-diene-14-carboxylate [ACD/IUPAC Name]
Methyl-(3β,5β,8α,9β,10α,13α)-3-acetoxy-17-hydroxy-4,4,8,12,16-pentamethyl-15-oxoandrosta-11,16-dien-14-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 163.9±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 2140.56
ACD/KOC (pH 5.5): 4265.82
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 36.92
ACD/KOC (pH 7.4): 73.59
Polar Surface Area: 90 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 401.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-013  (Modified Grain method)
    Subcooled liquid VP: 5.73E-011 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):  0.06142
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040468 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 :   6.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1168
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7366
   Biowin6 (MITI Non-Linear Model):   0.1635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9019
 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):  7.64E-009 Pa (5.73E-011 mm Hg)
  Log Koa (Koawin est  ): 15.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  826 
   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 = 204.3015 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  3324
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.124 (BCF = 1331)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+009  hours   (7.811E+007 days)
    Half-Life from Model Lake : 2.045E+010  hours   (8.521E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00548         0.904        1000       
   Water     4.08            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 6.29e+003 hr

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