ChemSpider 2D Image | (13alpha,14beta,17alpha,20S)-3-Oxolanosta-7,24-dien-21-oic acid | C30H46O3

(13α,14β,17α,20S)-3-Oxolanosta-7,24-dien-21-oic acid

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID139103

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(13α,14β,17α,20S)-3-Oxolanosta-7,24-dien-21-oic acid [ACD/IUPAC Name]
(13α,14β,17α,20S)-3-Oxolanosta-7,24-dien-21-säure [German] [ACD/IUPAC Name]
Acide (13α,14β,17α,20S)-3-oxolanosta-7,24-dién-21-oïque [French] [ACD/IUPAC Name]
Lanosta-7,24-dien-21-oic acid, 3-oxo-, (13α,14β,17α,20S)- [ACD/Index Name]
3-Oxotirucalla-7,24-dien-21-oic acid
82464-35-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481824/
MFCD26131292

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±6.0 kJ/mol
    Flash Point: 309.3±26.6 °C
    Index of Refraction: 1.542
    Molar Refractivity: 133.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.49
    ACD/LogD (pH 5.5): 6.83
    ACD/BCF (pH 5.5): 55025.12
    ACD/KOC (pH 5.5): 47486.53
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 866.85
    ACD/KOC (pH 7.4): 748.09
    Polar Surface Area: 54 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 42.4±5.0 dyne/cm
    Molar Volume: 425.6±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.0003239
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015515 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 :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6880  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1676
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2456
 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):  7.72E-007 Pa (5.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7355 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.661E+005
      Log Koc:  5.753 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.246E+004  hours   (2186 days)
    Half-Life from Model Lake : 5.725E+005  hours   (2.385E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00167         0.378        1000       
   Water     0.754           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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