ChemSpider 2D Image | Ptaquiloside | C20H30O8

Ptaquiloside

  • Molecular FormulaC20H30O8
  • Average mass398.447 Da
  • Monoisotopic mass398.194061 Da
  • ChemSpider ID10312775
  • defined stereocentres - 9 of 9 defined stereocentres


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

(2'R,3a'R,4'S,7a'R)-4'-Hydroxy-2',4',6'-trimethyl-3'-oxo-2',3',3a',4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7a'(1'H)-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2'R,3a'R,4'S,7a'R)-4'-Hydroxy-2',4',6'-trimethyl-3'-oxo-2',3',3a',4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7a'(1'H)-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
87625-62-5 [RN]
Ptaquiloside [Wiki]
Spiro(cyclopropane-1,5'-(5H)indan)-3'(2'H)-one, 7'a-(β-D-glucopyranosyloxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',4',6'-trimethyl-, (2'R,3'aR,4'S,7'aR)-
Spiro[cyclopropane-1,5'-[5H]inden]-3'(2'H)-one, 7'a-(β-D-glucopyranosyloxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',4',6'-trimethyl-, (2'R,3a'R,4'S,7a'R)- [ACD/Index Name]
β-D-Glucopyranoside de (2'R,3a'R,4'S,7a'R)-4'-hydroxy-2',4',6'-triméthyl-3'-oxo-2',3',3a',4'-tétrahydrospiro[cyclopropane-1,5'-inden]-7a'(1'H)-yle [French] [ACD/IUPAC Name]
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-spiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F0MN9S5699 [DBID]
UNII:F0MN9S5699 [DBID]
UNII-F0MN9S5699 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.72
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.72
Polar Surface Area: 137 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 276.9±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  2.037e+004
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -16.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0469
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6979
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9121
 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):  1.64E-011 Pa (1.23E-013 mm Hg)
  Log Koa (Koawin est  ): 15.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+005 
       Octanol/air (Koa) model:  875 
   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 = 172.0053 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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    :  10
      Log Koc:  1.000 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+015  hours   (6.324E+013 days)
    Half-Life from Model Lake : 1.656E+016  hours   (6.899E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000127        1.41         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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