ChemSpider 2D Image | Platyphylloside | C25H32O9

Platyphylloside

  • Molecular FormulaC25H32O9
  • Average mass476.516 Da
  • Monoisotopic mass476.204620 Da
  • ChemSpider ID8002007

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl β-D-glucopyranoside [ACD/IUPAC Name]
(3S)-1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl β-D-glucopyranoside
3-Heptanone, 5-(β-D-glucopyranosyloxy)-1,7-bis(4-hydroxyphenyl)-, (5S)- [ACD/Index Name]
90803-80-8 [RN]
Platyphylloside
β-D-Glucopyranoside de (3S)-1,7-bis(4-hydroxyphényl)-5-oxo-3-heptanyle [French] [ACD/IUPAC Name]
(S)-1,7-bis(4-hydroxyphenyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)heptan-3-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 788.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 267.1±26.4 °C
Index of Refraction: 1.641
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.58
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.37
Polar Surface Area: 157 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 338.9±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-021  (Modified Grain method)
    Subcooled liquid VP: 8.25E-018 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):  838.2
       log Kow used: 0.77 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-027  atm-m3/mole
   Group Method:   1.23E-038  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -25.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3517
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2495
 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):  1.1E-015 Pa (8.25E-018 mm Hg)
  Log Koa (Koawin est  ): 25.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+009 
       Octanol/air (Koa) model:  1.54E+013 
   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 = 208.2176 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  285
      Log Koc:  2.455 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.557E+023  hours   (2.315E+022 days)
    Half-Life from Model Lake : 6.062E+024  hours   (2.526E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.5e-009        1.23         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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