ChemSpider 2D Image | (4alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid | C29H40O5

(4α)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid

  • Molecular FormulaC29H40O5
  • Average mass468.625 Da
  • Monoisotopic mass468.287567 Da
  • ChemSpider ID343353

  • defined stereocentres - 1 of 8 defined stereocentres

More details:

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

(4α)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid [ACD/IUPAC Name]
(4α)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-säure [German] [ACD/IUPAC Name]
Acide (4α)-4-méthyl-3,7,11-trioxoergosta-8,24(28)-dién-26-oïque [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-dien-26-oic acid, 4-methyl-3,7,11-trioxo-, (4α)- [ACD/Index Name]
4α-Methylergosta-8,24(28)-dien-3,7, 11-trion-26-oic acid
4α-Methylergosta-8,24(28)-dien-3,7,11-trion-26-oic acid
antcin B

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

NCI60_028969 [DBID]
NSC681145 [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: 626.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 346.9±28.0 °C
Index of Refraction: 1.550
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 148.51
ACD/KOC (pH 5.5): 666.36
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 10.47
Polar Surface Area: 89 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 405.3±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-010 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):  0.004074
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065203 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 :   7.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -13.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2498
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0365  (months      )
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1676
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2082
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 20.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  5.61E+007 
   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 = 200.3180 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  6.174E+004
      Log Koc:  4.791 

 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: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+012  hours   (7.127E+010 days)
    Half-Life from Model Lake : 1.866E+013  hours   (7.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       1.28e-005       1.16         1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement