ChemSpider 2D Image | (4alpha,5alpha)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid | C29H42O4

(4α,5α)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid

  • Molecular FormulaC29H42O4
  • Average mass454.641 Da
  • Monoisotopic mass454.308319 Da
  • ChemSpider ID8179701

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(4α,5α)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid [ACD/IUPAC Name]
(4α,5α)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-säure [German] [ACD/IUPAC Name]
Acide (4α,5α)-4-méthyl-3,11-dioxoergosta-8,24(28)-dién-26-oïque [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-dien-26-oic acid, 4-methyl-3,11-dioxo-, (4α,5α)- [ACD/Index Name]
(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
163597-24-8 [RN]
Antcin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 333.7±28.0 °C
Index of Refraction: 1.544
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 952.66
ACD/KOC (pH 5.5): 2521.04
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 14.97
ACD/KOC (pH 7.4): 39.62
Polar Surface Area: 71 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 408.5±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.004499
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.627E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2496
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0898  (months      )
   Biowin4 (Primary Survey Model) :   3.2260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9363
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0843 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.483E+004
      Log Koc:  4.395 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+008  hours   (1.429E+007 days)
    Half-Life from Model Lake : 3.741E+009  hours   (1.559E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00406         0.791        1000       
   Water     1.48            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement