ChemSpider 2D Image | (3alpha,16alpha)-3,16-Dihydroxy-24-methylenelanosta-7,9(11)-dien-21-oic acid | C31H48O4

(3α,16α)-3,16-Dihydroxy-24-methylenelanosta-7,9(11)-dien-21-oic acid

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID8181161
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,16α)-3,16-Dihydroxy-24-methylenelanosta-7,9(11)-dien-21-oic acid [ACD/IUPAC Name]
(3α,16α)-3,16-Dihydroxy-24-methylenlanosta-7,9(11)-dien-21-säure [German] [ACD/IUPAC Name]
Acide (3α,16α)-3,16-dihydroxy-24-méthylènelanosta-7,9(11)-dién-21-oïque [French] [ACD/IUPAC Name]
Lanosta-7,9(11)-dien-21-oic acid, 3,16-dihydroxy-24-methylene-, (3α,16α)- [ACD/Index Name]
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
(3?,?16?)?-3,?16-?dihydroxy-?24-?methylene-?Lanosta-?7,?9(11)?-?dien-?21-?oic acid
(3α,16α)-3,16-dihydroxy-24-methylidenelanosta-7,9(11)-dien-21-oic acid
167775-54-4 [RN]
3-epidehydrotumulosic acid

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 621.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±6.0 kJ/mol
    Flash Point: 343.8±28.0 °C
    Index of Refraction: 1.560
    Molar Refractivity: 140.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 3903.12
    ACD/KOC (pH 5.5): 6750.99
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 61.35
    ACD/KOC (pH 7.4): 106.11
    Polar Surface Area: 78 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 435.8±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) =  8.02
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  570.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
        Subcooled liquid VP: 3.25E-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):  0.0003152
           log Kow used: 8.02 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1335 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 :   7.91E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.671E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.02  (KowWin est)
      Log Kaw used:  -8.490  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.510
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1712
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9641  (months      )
       Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2175
       Biowin6 (MITI Non-Linear Model):   0.0057
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6216
     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):  4.33E-011 Pa (3.25E-013 mm Hg)
      Log Koa (Koawin est  ): 16.510
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.92E+004 
           Octanol/air (Koa) model:  7.94E+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 = 348.8698 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.074 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    35.422501 E-17 cm3/molecule-sec
          Half-Life =     0.032 Days (at 7E11 mol/cm3)
          Half-Life =     46.587 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    :  2.505E+004
          Log Koc:  4.399 
     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: 8.02 (estimated)
     Volatilization from Water:
        Henry LC:  7.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.63E+007  hours   (6.79E+005 days)
        Half-Life from Model Lake : 1.778E+008  hours   (7.407E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              94.02  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.24  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       0.00379         0.378        1000       
       Water     1.41            1.44e+003    1000       
       Soil      30              2.88e+003    1000       
       Sediment  68.6            1.3e+004     0          
         Persistence Time: 4.69e+003 hr

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