ChemSpider 2D Image | xanthocerasic acid | C30H46O4

xanthocerasic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8871062

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(13α,14β,17α,20S)-29-Hydroxy-3-oxolanosta-7,24-dien-21-oic acid [ACD/IUPAC Name]
(13α,14β,17α,20S)-29-Hydroxy-3-oxolanosta-7,24-dien-21-säure [German] [ACD/IUPAC Name]
Acide (13α,14β,17α,20S)-29-hydroxy-3-oxolanosta-7,24-dién-21-oïque [French] [ACD/IUPAC Name]
Lanosta-7,24-dien-21-oic acid, 29-hydroxy-3-oxo-, (13α,14β,17α,20S)- [ACD/Index Name]
xanthocerasic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516768/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 331.1±28.0 °C
Index of Refraction: 1.553
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 7730.80
ACD/KOC (pH 5.5): 11654.05
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 121.79
ACD/KOC (pH 7.4): 183.60
Polar Surface Area: 75 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 422.9±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.28E-012 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):  0.01479
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -10.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0260
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8126  (months      )
   Biowin4 (Primary Survey Model) :   3.0477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0073
 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):  1.71E-010 Pa (1.28E-012 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+004 
       Octanol/air (Koa) model:  3.97E+004 
   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 = 221.0942 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   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    :  3.402E+004
      Log Koc:  4.532 

 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: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+009  hours   (6.091E+007 days)
    Half-Life from Model Lake : 1.595E+010  hours   (6.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00389         0.371        1000       
   Water     1.71            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement