ChemSpider 2D Image | harpagide | C15H24O10

harpagide

  • Molecular FormulaC15H24O10
  • Average mass364.345 Da
  • Monoisotopic mass364.136932 Da
  • ChemSpider ID83997
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
harpagide
β-D-Glucopyranoside de (1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,4aS,5R,7S,7aR)-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl [ACD/Index Name]
(1S-(1α,4aα,5α,7α,7aα))-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta(c)pyran-1-yl β-D-glucopyranoside
(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
(1S,4aS,5R,7S,7aR)-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OF59XHX7SR [DBID]
UNII:OF59XHX7SR [DBID]
UNII-OF59XHX7SR [DBID]
ZINC04082157 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.69
ACD/LogD (pH 5.5): -3.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 219.0±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) =  -4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-016  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1e+006
       log Kow used: -4.95 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.95  (KowWin est)
  Log Kaw used:  -17.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0422
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7550
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 12.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  0.904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.1837 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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: -4.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+016  hours   (6.25E+014 days)
    Half-Life from Model Lake : 1.636E+017  hours   (6.819E+015 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       1.31e-005       1.29         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

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