ChemSpider 2D Image | Methyl (3alpha)-3,27-dihydroxylup-20(29)-en-28-oate | C31H50O4

Methyl (3α)-3,27-dihydroxylup-20(29)-en-28-oate

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID9973822

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α)-3,27-Dihydroxylup-20(29)-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3,27-dihydroxy-, methyl ester, (3α)- [ACD/Index Name]
Methyl (3α)-3,27-dihydroxylup-20(29)-en-28-oate [ACD/IUPAC Name]
Methyl-(3α)-3,27-dihydroxylup-20(29)-en-28-oat [German] [ACD/IUPAC Name]
263844-79-7 [RN]
3,27-Dihydroxy-20(29)-lupen-28-oic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL525784/
methyl (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 169.3±16.7 °C
Index of Refraction: 1.529
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93701.89
ACD/KOC (pH 5.5): 125995.95
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93701.89
ACD/KOC (pH 7.4): 125995.95
Polar Surface Area: 67 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 452.7±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-014  (Modified Grain method)
    Subcooled liquid VP: 5.39E-012 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):  0.0005882
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0878
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9596
 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):  7.19E-010 Pa (5.39E-012 mm Hg)
  Log Koa (Koawin est  ): 13.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+003 
       Octanol/air (Koa) model:  10.6 
   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 =  95.1284 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 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    :  9.363E+004
      Log Koc:  4.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-002  L/mol-sec
  Kb Half-Life at pH 8:     149.445  days   
  Kb Half-Life at pH 7:       4.092  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.501 (BCF = 3.173e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+005  hours   (5618 days)
    Half-Life from Model Lake : 1.471E+006  hours   (6.13E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00938         2.41         1000       
   Water     0.787           4.32e+003    1000       
   Soil      41.4            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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