ChemSpider 2D Image | pseudopterosin A | C25H36O6

pseudopterosin A

  • Molecular FormulaC25H36O6
  • Average mass432.550 Da
  • Monoisotopic mass432.251190 Da
  • ChemSpider ID9907496

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl β-D-xylopyranoside [ACD/IUPAC Name]
(3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
104855-20-1 [RN]
5P6979KNB7
pseudopterosin A [Wiki]
β-D-Xylopyranoside de (3S,7R,9S,9aR)-5-hydroxy-3,6,9-triméthyl-7-(2-méthyl-1-propén-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phénalén-4-yle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (3S,7R,9S,9aR)-2,3,7,8,9,9a-hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl [ACD/Index Name]
(2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol
(2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]tetrahydropyran-3,4,5-triol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476886/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2716.49
ACD/KOC (pH 5.5): 9992.03
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2707.86
ACD/KOC (pH 7.4): 9960.28
Polar Surface Area: 99 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 343.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  0.2823
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1368
   Biowin2 (Non-Linear Model)     :   0.9051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0546
 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):  4.93E-012 Pa (3.7E-014 mm Hg)
  Log Koa (Koawin est  ): 19.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+005 
       Octanol/air (Koa) model:  1.49E+007 
   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 = 349.6432 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.026 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  2798
      Log Koc:  3.447 

 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 = 2.755 (BCF = 569.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.742E+013  hours   (4.059E+012 days)
    Half-Life from Model Lake : 1.063E+015  hours   (4.428E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00277         0.342        1000       
   Water     11.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  8.14            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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