ChemSpider 2D Image | Gymnestrogenin | C30H50O5

Gymnestrogenin

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID10277070

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,16β,21β)-Olean-12-en-3,16,21,23,28-pentol [German] [ACD/IUPAC Name]
(3β,16β,21β)-Olean-12-ene-3,16,21,23,28-pentol [ACD/IUPAC Name]
(3β,16β,21β)-Oléan-12-ène-3,16,21,23,28-pentol [French] [ACD/IUPAC Name]
Gymnestrogenin
Olean-12-ene-3,16,21,23,28-pentol, (3β,16β,21β)- [ACD/Index Name]
(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
19942-02-0 [RN]
Olean-12-ene-3β,16β,21β,23,28-pentol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 255.3±26.1 °C
Index of Refraction: 1.586
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2369.51
ACD/KOC (pH 5.5): 9061.02
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2369.51
ACD/KOC (pH 7.4): 9061.02
Polar Surface Area: 101 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 411.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-018  (Modified Grain method)
    Subcooled liquid VP: 2.89E-015 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):  0.7032
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1054.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.060E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6419  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8036
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7279
 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):  3.85E-013 Pa (2.89E-015 mm Hg)
  Log Koa (Koawin est  ): 11.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+006 
       Octanol/air (Koa) model:  0.0759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6585 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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    :  1.505E+006
      Log Koc:  6.177 

 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 = 2.066 (BCF = 116.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.211E+006  hours   (1.755E+005 days)
    Half-Life from Model Lake : 4.594E+007  hours   (1.914E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0122          1.18         1000       
   Water     7.11            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.994           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement