ChemSpider 2D Image | (3beta,16alpha)-3,16-Dihydroxylanosta-7,9(11),24-trien-21-oic acid | C30H46O4

(3β,16α)-3,16-Dihydroxylanosta-7,9(11),24-trien-21-oic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8918339

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,16α)-3,16-Dihydroxylanosta-7,9(11),24-trien-21-oic acid [ACD/IUPAC Name]
(3β,16α)-3,16-Dihydroxylanosta-7,9(11),24-trien-21-säure [German] [ACD/IUPAC Name]
Acide (3β,16α)-3,16-dihydroxylanosta-7,9(11),24-trién-21-oïque [French] [ACD/IUPAC Name]
Lanosta-7,9(11),24-trien-21-oic acid, 3,16-dihydroxy-, (3β,16α)- [ACD/Index Name]
16α-Hydroxydehydrotrametenolic acid
176390-66-2 [RN]
MFCD31560812

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 617.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±6.0 kJ/mol
    Flash Point: 341.3±28.0 °C
    Index of Refraction: 1.568
    Molar Refractivity: 136.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 3812.94
    ACD/KOC (pH 5.5): 6645.03
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 59.93
    ACD/KOC (pH 7.4): 104.44
    Polar Surface Area: 78 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 417.1±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 3.29E-013 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):  0.001027
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56954 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 :   7.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.081E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9951  (months      )
   Biowin4 (Primary Survey Model) :   3.1993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3822
 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):  4.39E-011 Pa (3.29E-013 mm Hg)
  Log Koa (Koawin est  ): 16.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+004 
       Octanol/air (Koa) model:  2.82E+003 
   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 = 382.3672 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.141 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.515E+004
      Log Koc:  4.180 

 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: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+007  hours   (7.518E+005 days)
    Half-Life from Model Lake : 1.968E+008  hours   (8.201E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00237         0.233        1000       
   Water     1.45            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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