ChemSpider 2D Image | Pterosterone | C27H44O7

Pterosterone

  • Molecular FormulaC27H44O7
  • Average mass480.634 Da
  • Monoisotopic mass480.308716 Da
  • ChemSpider ID390413

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β,5β,22R,24S)-2,3,14,20,22,24-Hexahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,22R,24S)-2,3,14,20,22,24-Hexahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,22R,24S)-2,3,14,20,22,24-Hexahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
18089-44-6 [RN]
Cholest-7-en-6-one, 2,3,14,20,22,24-hexahydroxy-, (2β,3β,5β,22R,24S)- [ACD/Index Name]
Pterosterone
(20R,22R,24S)-2β,3β,14α,20,22,24-Hexahydroxy-5β-cholesta-7-ene-6-one
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-[(2R,3R,5S)-2,3,5-TRIHYDROXY-6-METHYL-HEPTAN-2-YL]-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE

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

C08838 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 692.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 386.7±28.0 °C
Index of Refraction: 1.595
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.57
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.57
Polar Surface Area: 138 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 376.0±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-018  (Modified Grain method)
    Subcooled liquid VP: 1.21E-015 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):  378.9
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6176e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.989E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4248
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9059  (months      )
   Biowin4 (Primary Survey Model) :   3.0361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8274
 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):  1.61E-013 Pa (1.21E-015 mm Hg)
  Log Koa (Koawin est  ): 13.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+007 
       Octanol/air (Koa) model:  7.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.2815 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  4.241E+004
      Log Koc:  4.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.782E+011  hours   (2.409E+010 days)
    Half-Life from Model Lake : 6.308E+012  hours   (2.628E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0827          1.41         1000       
   Water     53.6            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 758 hr

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