ChemSpider 2D Image | polasterol B | C30H50O3

polasterol B

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID10242740

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2β,3α,5α,6α,22Z,24ξ)-28-Methylstigmasta-22,28-dien-2,3,6-triol [German] [ACD/IUPAC Name]
(2β,3α,5α,6α,22Z,24ξ)-28-Methylstigmasta-22,28-diene-2,3,6-triol [ACD/IUPAC Name]
(2β,3α,5α,6α,22Z,24ξ)-28-Méthylstigmasta-22,28-diène-2,3,6-triol [French] [ACD/IUPAC Name]
polasterol B
Stigmasta-22,28-diene-2,3,6-triol, 28-methyl-, (2β,3α,5α,6α,22Z,24ξ)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 223.2±24.7 °C
Index of Refraction: 1.537
Molar Refractivity: 137.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19771.35
ACD/KOC (pH 5.5): 41370.35
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19771.35
ACD/KOC (pH 7.4): 41370.35
Polar Surface Area: 61 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 438.5±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.0008306
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -4.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.2674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2277
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 12.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  0.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.4939 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.0939 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.906E+005
      Log Koc:  5.771 

 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 = 4.456 (BCF = 2.858e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3218  hours   (134.1 days)
    Half-Life from Model Lake : 3.528E+004  hours   (1470 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00831         0.844        1000       
   Water     1.48            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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