ChemSpider 2D Image | 4-Allyl-2-methoxyphenyl 6-O-beta-D-ribopyranosyl-beta-D-allopyranoside | C21H30O11

4-Allyl-2-methoxyphenyl 6-O-β-D-ribopyranosyl-β-D-allopyranoside

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID4476391

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-Allyl-2-methoxyphenyl 6-O-β-D-ribopyranosyl-β-D-allopyranoside [ACD/IUPAC Name]
4-Allyl-2-methoxyphenyl-6-O-β-D-ribopyranosyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-O-β-D-Ribopyranosyl-β-D-allopyranoside de 4-allyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
β-D-Allopyranoside, 2-methoxy-4-(2-propen-1-yl)phenyl 6-O-β-D-ribopyranosyl- [ACD/Index Name]
Gein

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

Density: 1.5±0.1 g/cm3
Boiling Point: 692.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.5±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.84
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.84
Polar Surface Area: 168 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 312.1±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-019  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.147e+004
       log Kow used: -1.10 (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 :   9.34E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -20.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9287  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8790
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7698
 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):  2.2E-014 Pa (1.65E-016 mm Hg)
  Log Koa (Koawin est  ): 19.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+008 
       Octanol/air (Koa) model:  5.11E+006 
   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 = 186.1465 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+019  hours   (5.593E+017 days)
    Half-Life from Model Lake : 1.464E+020  hours   (6.101E+018 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       2.41e-005       1.3          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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