ChemSpider 2D Image | Andrastin A | C28H38O7

Andrastin A

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID5144616
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3β,5β,8α,9β,10α,13α)-3-Acétoxy-4,4,8,12,16-pentaméthyl-15,17,19-trioxoandrost-11-ène-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
174232-42-9 [RN]
Andrastin A [Wiki]
Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3β,5β,8α,9β,10α,13α)- [ACD/Index Name]
Methyl (3β,5β,8α,9β,10α,13α)-3-acetoxy-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate [ACD/IUPAC Name]
Methyl-(3β,5β,8α,9β,10α,13α)-3-acetoxy-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-en-14-carboxylat [German] [ACD/IUPAC Name]
(3??,5??,8??,9??,10??,13??)-3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-Androst-11-ene-14-carboxylic acid methyl ester
(3β,5β,8α,9β,10α,13α)-3β-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylic acid, methyl ester
Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16 -pentamethyl-15,17,19-trioxo-, methyl ester, (3β,5β,8α,9β,10α,13α)-
Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3β,5β,8α,9β,10α,13α)-
More...

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

NCI60_034752 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 236.1±30.2 °C
Index of Refraction: 1.541
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1684.11
ACD/KOC (pH 5.5): 7095.41
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1626.42
ACD/KOC (pH 7.4): 6852.34
Polar Surface Area: 104 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 405.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-011  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  0.9595
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2429
   Biowin2 (Non-Linear Model)     :   0.8717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0751
   Biowin6 (MITI Non-Linear Model):   0.5958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1849
 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):  8.99E-007 Pa (6.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4851 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  778.8
      Log Koc:  2.891 

 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 = 1.968 (BCF = 92.81)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+012  hours   (4.805E+010 days)
    Half-Life from Model Lake : 1.258E+013  hours   (5.242E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       3.97e-007       1.2          1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement