ChemSpider 2D Image | 26,27-Dihydroxy-lanosta-7,9(11),24-trien-3,16-dione | C30H44O4

26,27-Dihydroxy-lanosta-7,9(11),24-trien-3,16-dione

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.324005 Da
  • ChemSpider ID20120002

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

26,27-Dihydroxylanosta-7,9(11),24-trien-3,16-dion [German] [ACD/IUPAC Name]
26,27-Dihydroxy-lanosta-7,9(11),24-trien-3,16-dione
26,27-Dihydroxylanosta-7,9(11),24-triene-3,16-dione [ACD/IUPAC Name]
26,27-Dihydroxylanosta-7,9(11),24-triène-3,16-dione [French] [ACD/IUPAC Name]
Lanosta-7,9(11),24-triene-3,16-dione, 26,27-dihydroxy- [ACD/Index Name]
26,27-dihydroxylanosta-7,9(11),24-trien-3,16-dione

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

Density: 1.1±0.0 g/cm3
Boiling Point: 629.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 106.8±0.0 kJ/mol
Flash Point: 348.7±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 135.1±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6079.84
ACD/KOC (pH 5.5): 17786.97
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6079.84
ACD/KOC (pH 7.4): 17786.97
Polar Surface Area: 75 Å2
Polarizability: 53.6±0.0 10-24cm3
Surface Tension: 47.2±0.0 dyne/cm
Molar Volume: 415.4±0.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-013 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):  0.08883
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7835 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 :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1198
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4376
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3002
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 14.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.3625 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.830 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3342
      Log Koc:  3.524 

 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 = 3.002 (BCF = 1006)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.926E+008  hours   (2.886E+007 days)
    Half-Life from Model Lake : 7.556E+009  hours   (3.148E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00209         0.231        1000       
   Water     4.99            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 5.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement