ChemSpider 2D Image | 4-[(Hexopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate | C21H34O11

4-[(Hexopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

  • Molecular FormulaC21H34O11
  • Average mass462.488 Da
  • Monoisotopic mass462.210114 Da
  • ChemSpider ID3687788

More details:

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

3-Méthylbutanoate de 4-[(hexopyranosyloxy)méthyl]-6-hydroxy-7-(hydroxyméthyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
4-[(Hexopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate [ACD/IUPAC Name]
4-[(Hexopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 4-[(hexopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±6.0 kJ/mol
Flash Point: 230.3±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 175 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 322.3±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-019  (Modified Grain method)
    Subcooled liquid VP: 3.26E-016 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):  1.457e+005
       log Kow used: -2.42 (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:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -18.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6118
   Biowin2 (Non-Linear Model)     :   0.0448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2511  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1569  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9494
   Biowin6 (MITI Non-Linear Model):   0.1142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0127
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.35E-014 Pa (3.26E-016 mm Hg)
  Log Koa (Koawin est  ): 15.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+007 
       Octanol/air (Koa) model:  1.28E+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 = 225.3484 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   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]:
  Total Kb for pH > 8 at 25 deg C :  3.912E-004  L/mol-sec
  Kb Half-Life at pH 8:      56.143  years  
  Kb Half-Life at pH 7:     561.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.074E+016  hours   (2.947E+015 days)
    Half-Life from Model Lake : 7.717E+017  hours   (3.215E+016 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       0.00327         0.45         1000       
   Water     34.8            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 378 hr

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