ChemSpider 2D Image | (5xi,9xi,13alpha,14beta,17alpha,20S,21R,24R)-21,24,25-Trihydroxy-21,23-epoxylanost-7-en-3-one | C30H48O5

(5ξ,9ξ,13α,14β,17α,20S,21R,24R)-21,24,25-Trihydroxy-21,23-epoxylanost-7-en-3-one

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID8204040
  • defined stereocentres - 6 of 10 defined stereocentres


More details:






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

(5ξ,9ξ,13α,14β,17α,20S,21R,24R)-21,24,25-Trihydroxy-21,23-epoxylanost-7-en-3-on [German] [ACD/IUPAC Name]
(5ξ,9ξ,13α,14β,17α,20S,21R,24R)-21,24,25-Trihydroxy-21,23-epoxylanost-7-en-3-one [ACD/IUPAC Name]
(5ξ,9ξ,13α,14β,17α,20S,21R,24R)-21,24,25-Trihydroxy-21,23-époxylanost-7-én-3-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 195.4±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 925.73
ACD/KOC (pH 5.5): 4623.91
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 925.73
ACD/KOC (pH 7.4): 4623.90
Polar Surface Area: 87 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 419.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-016  (Modified Grain method)
    Subcooled liquid VP: 9.32E-014 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):  0.3675
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.702E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -11.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6024  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2287
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7385
 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):  1.24E-011 Pa (9.32E-014 mm Hg)
  Log Koa (Koawin est  ): 15.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+005 
       Octanol/air (Koa) model:  536 
   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 = 196.7486 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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    :  4149
      Log Koc:  3.618 

 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 = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+010  hours   (5.52E+008 days)
    Half-Life from Model Lake : 1.445E+011  hours   (6.022E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00963         0.966        1000       
   Water     6.48            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 4.56e+003 hr




                    

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