ChemSpider 2D Image | glochidonol | C30H48O2

glochidonol

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID10294808

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1β)-1-Hydroxylup-20(29)-en-3-on [German] [ACD/IUPAC Name]
(1β)-1-Hydroxylup-20(29)-en-3-one [ACD/IUPAC Name]
(1β)-1-Hydroxylup-20(29)-én-3-one [French] [ACD/IUPAC Name]
23963-54-4 [RN]
glochidonol
Lup-20(29)-en-3-one, 1-hydroxy-, (1β)- [ACD/Index Name]
[23963-54-4] [RN]
1β-hydroxylup-20(29)-en-3-one
MFCD11975480
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is lup-20(29)-ene substituted by a <stereo>beta</stereo>-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from <ital>Breynia fruticosa< /ital>. ChEBI CHEBI:67597
      A pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from <ital>Breynia fruticosa<; /ital>. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67597
      A pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from Breynia fruticosa. ChEBI CHEBI:67597

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

Density: 1.0±0.1 g/cm3
Boiling Point: 516.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 218.2±22.7 °C
Index of Refraction: 1.521
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 421719.66
ACD/KOC (pH 5.5): 369798.00
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 421719.66
ACD/KOC (pH 7.4): 369798.00
Polar Surface Area: 37 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 433.0±3.0 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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-012  (Modified Grain method)
    Subcooled liquid VP: 5.61E-010 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):  0.004039
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -5.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5519  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6417
 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):  7.48E-008 Pa (5.61E-010 mm Hg)
  Log Koa (Koawin est  ): 12.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.1 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9818 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.896E+005
      Log Koc:  5.690 

 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 = 4.557 (BCF = 3.609e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+004  hours   (917.9 days)
    Half-Life from Model Lake : 2.405E+005  hours   (1.002E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00785         1.96         1000       
   Water     0.798           4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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