ChemSpider 2D Image | 23-Hydroxylongispinogenin | C30H50O4

23-Hydroxylongispinogenin

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID10217431

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,16β)-Olean-12-en-3,16,23,28-tetrol [German] [ACD/IUPAC Name]
(3β,16β)-Olean-12-ene-3,16,23,28-tetrol [ACD/IUPAC Name]
(3β,16β)-Oléan-12-ène-3,16,23,28-tétrol [French] [ACD/IUPAC Name]
23-Hydroxylongispinogenin
42483-24-9 [RN]
Olean-12-ene-3,16,23,28-tetrol, (3β,16β)- [ACD/Index Name]
3β,16β-12-Oleanene-3,16,23,28-tetrol
Hydroxylongispinogenin, 23-
MFCD30724989

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 586.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±6.0 kJ/mol
    Flash Point: 240.9±24.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 136.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 19841.74
    ACD/KOC (pH 5.5): 41475.73
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 19841.74
    ACD/KOC (pH 7.4): 41475.73
    Polar Surface Area: 81 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 413.2±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-016  (Modified Grain method)
    Subcooled liquid VP: 4.95E-014 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):  0.0432
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0529
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6973
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0201
 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):  6.6E-012 Pa (4.95E-014 mm Hg)
  Log Koa (Koawin est  ): 11.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+005 
       Octanol/air (Koa) model:  0.0962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6590 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  8.989E+005
      Log Koc:  5.954 

 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 = 3.250 (BCF = 1778)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+005  hours   (6305 days)
    Half-Life from Model Lake : 1.651E+006  hours   (6.879E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00904         1.23         1000       
   Water     3.92            4.32e+003    1000       
   Soil      70.8            8.64e+003    1000       
   Sediment  25.3            3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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