ChemSpider 2D Image | pseudopterosin D | C27H38O7

pseudopterosin D

  • Molecular FormulaC27H38O7
  • Average mass474.586 Da
  • Monoisotopic mass474.261749 Da
  • ChemSpider ID10273347

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(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 4-O-acetyl-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-4-O-acetyl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
104855-22-3 [RN]
4-O-Acétyl-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]
pseudopterosin D
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, 4-acetate [ACD/Index Name]
[(3R,4R,5R,6S)-6-[[(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]-4,5-dihydroxyoxan-3-yl] acetate
[(3R,4R,5R,6S)-6-[[(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]-4,5-dihydroxy-oxan-3-yl] ethanoate
[(3R,4R,5R,6S)-6-[[(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]-4,5-dihydroxy-tetrahydropyran-3-yl] acetate
acetic acid [(3R,4R,5R,6S)-6-[[(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]-4,5-dihydroxy-3-tetrahydropyranyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DJM2D08Z59 [DBID]
UNII:DJM2D08Z59 [DBID]
UNII-DJM2D08Z59 [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: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 193.8±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4609.04
ACD/KOC (pH 5.5): 14588.14
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4594.31
ACD/KOC (pH 7.4): 14541.54
Polar Surface Area: 105 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 378.9±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-017  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  0.0455
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4773
   Biowin2 (Non-Linear Model)     :   0.0408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3174
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1763
 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):  1.08E-012 Pa (8.11E-015 mm Hg)
  Log Koa (Koawin est  ): 15.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+006 
       Octanol/air (Koa) model:  1.14E+003 
   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 = 552.1813 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.947 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   221.506256 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.450 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    :  181
      Log Koc:  2.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.230 (BCF = 1700)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+009  hours   (7.98E+007 days)
    Half-Life from Model Lake : 2.089E+010  hours   (8.705E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00788         0.098        1000       
   Water     17.2            360          1000       
   Soil      58.4            720          1000       
   Sediment  24.4            3.24e+003    0          
     Persistence Time: 595 hr

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