ChemSpider 2D Image | 6-Allyl-1,3-benzodioxol-5-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside | C21H28O12

6-Allyl-1,3-benzodioxol-5-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside

  • Molecular FormulaC21H28O12
  • Average mass472.440 Da
  • Monoisotopic mass472.158081 Da
  • ChemSpider ID8727778

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

6-Allyl-1,3-benzodioxol-5-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
6-Allyl-1,3-benzodioxol-5-yl-6-O-α-L-arabinofuranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-α-L-Arabinofuranosyl-β-D-glucopyranoside de 6-allyl-1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 6-(2-propen-1-yl)-1,3-benzodioxol-5-yl 6-O-α-L-arabinofuranosyl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 727.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.7±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.41
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.41
Polar Surface Area: 177 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 84.4±5.0 dyne/cm
Molar Volume: 298.8±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) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-020  (Modified Grain method)
    Subcooled liquid VP: 7.06E-017 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):  1.468e+005
       log Kow used: -2.51 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.637E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -22.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4036
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8869  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8766
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7135
 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):  9.41E-015 Pa (7.06E-017 mm Hg)
  Log Koa (Koawin est  ): 19.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+008 
       Octanol/air (Koa) model:  1.29E+007 
   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 = 128.9421 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.847E+020  hours   (3.686E+019 days)
    Half-Life from Model Lake : 9.651E+021  hours   (4.021E+020 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       8.97e-007       1.83         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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