ChemSpider 2D Image | URSADIOL | C30H50O2

URSADIOL

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID4438027
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,16β)-Olean-13(18)-ene-3,16-diol
(3β,16β)-Olean-13(18)-en-3,16-diol [German] [ACD/IUPAC Name]
(3β,16β)-Olean-13(18)-ene-3,16-diol [ACD/IUPAC Name]
(3β,16β)-Oléan-13(18)-ène-3,16-diol [French] [ACD/IUPAC Name]
37384-13-7 [RN]
3D089V7L0K
Olean-13(18)-ene-3,16-diol, (3b,16b)-
Olean-13(18)-ene-3,16-diol, (3β,16β)- [ACD/Index Name]
URSADIOL
(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol
More...

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

AIDS224771 [DBID]
AIDS-224771 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 210.9±24.7 °C
Index of Refraction: 1.550
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 9.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1911095.63
ACD/LogD (pH 7.4): 9.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1911095.63
Polar Surface Area: 40 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 418.0±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) =  9.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  1.14e-005
       log Kow used: 9.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.56  (KowWin est)
  Log Kaw used:  -3.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5472  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3733
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5827
 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):  1.32E-008 Pa (9.9E-011 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9856 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 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    :  2.278E+005
      Log Koc:  5.358 

 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 = 1.306 (BCF = 20.23)
       log Kow used: 9.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      167.7  hours   (6.989 days)
    Half-Life from Model Lake :       2006  hours   (83.59 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00482         1.16         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement