ChemSpider 2D Image | (3beta)-3-Hydroxylanosta-8,15-diene-30-carboxylic acid | C31H50O3

(3β)-3-Hydroxylanosta-8,15-diene-30-carboxylic acid

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID19983100
  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-3-Hydroxylanosta-8,15-diene-30-carboxylic acid
{(3S,5R,10S,13R,14R,17S)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,5,6,7,10,11,12,13,17-dodecahydro-14H-cyclopenta[a]phenanthren-14-yl}acetic acid [ACD/IUPAC Name]
{(3S,5R,10S,13R,14R,17S)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,5,6,7,10,11,12,13,17-dodecahydro-14H-cyclopenta[a]phenanthren-14-yl}essigsäure [German] [ACD/IUPAC Name]
{(3S,5R,10S,13R,14R,17S)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,10,11,12,13,17-dodecahydro-14H-cyclopenta[a]phenanthren-14-yl}acetic acid (non-preferred name)
Acide {(3S,5R,10S,13R,14R,17S)-3-hydroxy-4,4,10,13-tétraméthyl-17-[(2R)-6-méthyl-2-heptanyl]-1,2,3,4,5,6,7,10,11,12,13,17-dodécahydro-14H-cyclopenta[a]phénanthrén-14-yl}acétique [French] [ACD/IUPAC Name]
Lanosta-8,15-diene-30-carboxylic acid, 3-hydroxy-, (3β)-
136209-43-3 [RN]
2-((3S,5R,10S,13R,14R,17S)-3-hydroxy-4,4,10,13-tetramethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl)acetic acid
2-[(3S,5R,10S,13R,14R,17S)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-14-yl]acetic acid
CID 21121511

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 314.5±26.6 °C
Index of Refraction: 1.545
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.39
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 264412.34
ACD/KOC (pH 5.5): 144294.81
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 4160.05
ACD/KOC (pH 7.4): 2270.22
Polar Surface Area: 58 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 442.8±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) =  9.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-011 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):  3.007e-005
       log Kow used: 9.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1585e-005 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0191
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8350  (months      )
   Biowin4 (Primary Survey Model) :   3.0698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1917
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7148
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3639 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  5.627E+005
      Log Koc:  5.750 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  8.04E+005  hours   (3.35E+004 days)
    Half-Life from Model Lake : 8.771E+006  hours   (3.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00879         0.91         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr


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