ChemSpider 2D Image | Phenyl 3,6-bis-O-(2,2-dimethylpropanoyl)-beta-D-glucopyranoside | C22H32O8

Phenyl 3,6-bis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranoside

  • Molecular FormulaC22H32O8
  • Average mass424.485 Da
  • Monoisotopic mass424.209717 Da
  • ChemSpider ID2281640

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,6-Bis-O-(2,2-diméthylpropanoyl)-β-D-glucopyranoside de phényle [French] [ACD/IUPAC Name]
Phenyl 3,6-bis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
Phenyl-3,6-bis-O-(2,2-dimethylpropanoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, phenyl, 3,6-bis(2,2-dimethylpropanoate) [ACD/Index Name]
β-D-Glucopyranoside, phenyl, 3,6-bis(2,2-dimethylpropanoate)

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

AIDS221561 [DBID]
AIDS-221561 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 176.2±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.41
ACD/KOC (pH 5.5): 1204.82
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.41
ACD/KOC (pH 7.4): 1204.79
Polar Surface Area: 112 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 349.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  2.543
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9461
   Biowin6 (MITI Non-Linear Model):   0.4218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1845
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 18.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  6.05E+005 
   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 =  76.5042 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 :  1.712E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.283  years  
  Kb Half-Life at pH 7:      12.831  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.940 (BCF = 87.15)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+013  hours   (1.882E+012 days)
    Half-Life from Model Lake : 4.929E+014  hours   (2.054E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.01e-006       3.36         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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