ChemSpider 2D Image | (1alpha,3beta,5alpha,6beta,8xi,9xi,14xi,17xi)-Ergost-24(28)-ene-1,3,5,6-tetrol | C28H48O4

(1α,3β,5α,6β,8ξ,9ξ,14ξ,17ξ)-Ergost-24(28)-ene-1,3,5,6-tetrol

  • Molecular FormulaC28H48O4
  • Average mass448.678 Da
  • Monoisotopic mass448.355255 Da
  • ChemSpider ID8156709

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(1α,3β,5α,6β,8ξ,9ξ,14ξ,17ξ)-Ergost-24(28)-en-1,3,5,6-tetrol [German] [ACD/IUPAC Name]
(1α,3β,5α,6β,8ξ,9ξ,14ξ,17ξ)-Ergost-24(28)-ene-1,3,5,6-tetrol [ACD/IUPAC Name]
(1α,3β,5α,6β,8ξ,9ξ,14ξ,17ξ)-Ergost-24(28)-ène-1,3,5,6-tétrol [French] [ACD/IUPAC Name]
Ergost-24(28)-ene-1,3,5,6-tetrol, (1α,3β,5α,6β,8ξ,9ξ,14ξ,17ξ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 229.8±24.7 °C
Index of Refraction: 1.554
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1299.55
ACD/KOC (pH 5.5): 5894.57
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1299.55
ACD/KOC (pH 7.4): 5894.56
Polar Surface Area: 81 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 403.3±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.07217
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.751E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0512  (months      )
   Biowin4 (Primary Survey Model) :   3.1284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3007
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1569
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 11.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  0.075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1824 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  3.054E+005
      Log Koc:  5.485 

 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 = 3.198 (BCF = 1577)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+005  hours   (5623 days)
    Half-Life from Model Lake : 1.472E+006  hours   (6.135E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0326          1.74         1000       
   Water     8.28            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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