ChemSpider 2D Image | 20S,24S-dihydroxydammer-25-en-3-one | C30H50O3

20S,24S-dihydroxydammer-25-en-3-one

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID10244825

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(24S)-20,24-Dihydroxydammar-25-en-3-on [German] [ACD/IUPAC Name]
(24S)-20,24-Dihydroxydammar-25-en-3-one [ACD/IUPAC Name]
(24S)-20,24-Dihydroxydammar-25-én-3-one [French] [ACD/IUPAC Name]
20S,24S-dihydroxydammer-25-en-3-one
Dammar-25-en-3-one, 20,24-dihydroxy-, (24S)- [ACD/Index Name]
20(S),24(S)-dihydroxydammara-26-en-3-one
20,24-Dihydroxydammar-25-en-3-one
75069-59-9 [RN]
MFCD20274865
  • Miscellaneous

    • Chemical Class:

      A tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24<stereo>S</stereo>-stereoisomer). It has been isolated from the stems of <ital>Aglaia abbreviata</ital>. ChEBI CHEBI:70274
      A tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from ; the stems of Ag laia abbreviata. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70274
      A tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Agla ia abbreviata. ChEBI CHEBI:70274

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

Density: 1.0±0.1 g/cm3
Boiling Point: 556.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 304.3±22.4 °C
Index of Refraction: 1.518
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57473.12
ACD/KOC (pH 5.5): 88798.72
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57473.12
ACD/KOC (pH 7.4): 88798.72
Polar Surface Area: 58 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 446.4±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.001391
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24803 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2623  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5259  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7144
 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):  3.91E-009 Pa (2.93E-011 mm Hg)
  Log Koa (Koawin est  ): 13.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  768 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3337 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.353E+004
      Log Koc:  4.372 

 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 = 4.687 (BCF = 4.864e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+005  hours   (1.129E+004 days)
    Half-Life from Model Lake : 2.955E+006  hours   (1.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00876         2.2          1000       
   Water     0.828           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement