ChemSpider 2D Image | (3beta)-Lupane-3,28-diol | C30H52O2

(3β)-Lupane-3,28-diol

  • Molecular FormulaC30H52O2
  • Average mass444.733 Da
  • Monoisotopic mass444.396729 Da
  • ChemSpider ID8702682

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-Lupan-3,28-diol [German] [ACD/IUPAC Name]
(3β)-Lupane-3,28-diol [ACD/IUPAC Name]
(3β)-Lupane-3,28-diol [French] [ACD/IUPAC Name]
Lupane-3,28-diol, (3β)- [ACD/Index Name]
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-9-ol
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(propan-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-Hydroxymethyl-1-isopropyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-ol
7372-31-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422042/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 208.7±17.2 °C
Index of Refraction: 1.518
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 608393.38
ACD/KOC (pH 5.5): 480717.59
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 608393.38
ACD/KOC (pH 7.4): 480717.59
Polar Surface Area: 40 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 441.7±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.0001654
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-006  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.246E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -3.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0664
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6978  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2298
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6949 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.109E+005
      Log Koc:  5.493 

 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 = 3.190 (BCF = 1549)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      205.6  hours   (8.565 days)
    Half-Life from Model Lake :       2419  hours   (100.8 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       0.0176          5.5          1000       
   Water     0.718           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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