ChemSpider 2D Image | armatinol B | C30H50O5

armatinol B

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID9561222

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6β)-3,5,6-Trihydroxyergost-24(28)-en-19-yl acetate [ACD/IUPAC Name]
(3β,5α,6β)-3,5,6-Trihydroxyergost-24(28)-en-19-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,5α,6β)-3,5,6-trihydroxyergost-24(28)-én-19-yle [French] [ACD/IUPAC Name]
armatinol B
Ergost-24(28)-ene-3,5,6,19-tetrol, 19-acetate, (3β,5α,6β)- [ACD/Index Name]
19-acetoxy-24-methylenecholestan-3β,5α,6β-triol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 174.2±20.8 °C
Index of Refraction: 1.537
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8020.44
ACD/KOC (pH 5.5): 21687.80
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8020.43
ACD/KOC (pH 7.4): 21687.78
Polar Surface Area: 87 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 443.8±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.004676
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4538
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9385  (months      )
   Biowin4 (Primary Survey Model) :   3.1673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4149
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2513
 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):  5.49E-011 Pa (4.12E-013 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+004 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8959 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 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    :  9.36E+004
      Log Koc:  4.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.029 (BCF = 1.068e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+006  hours   (9.022E+004 days)
    Half-Life from Model Lake : 2.362E+007  hours   (9.842E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0197          1.83         1000       
   Water     2.58            1.44e+003    1000       
   Soil      36.4            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 4.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement