ChemSpider 2D Image | (10R)-10-Hydroxy-2-oxatricyclo[13.2.2.1~3,7~]icosa-1(17),3(20),4,6,15,18-hexaen-4-yl alpha-D-galactopyranoside | C25H32O8

(10R)-10-Hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-4-yl α-D-galactopyranoside

  • Molecular FormulaC25H32O8
  • Average mass460.517 Da
  • Monoisotopic mass460.209717 Da
  • ChemSpider ID552806

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(10R)-10-Hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-4-yl α-D-galactopyranoside [ACD/IUPAC Name]
(10R)-10-Hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-4-yl-α-D-galactopyranosid [German] [ACD/IUPAC Name]
α-D-Galactopyranoside de (10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaén-4-yle [French] [ACD/IUPAC Name]
α-D-Galactopyranoside, (10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaen-4-yl [ACD/Index Name]
10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-4-yl hexopyranoside
2-Hydroxymethyl-6-(10-hydroxy-2-oxa-tricyclo[13.2.2.1^(3,7)]icosa-1(18),3(20),4,6,15(19),16-hexaen-4-yloxy)-tetrahydro-pyran-3,4,5-triol
aceroside B1
hexopyranoside, (10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaen-4-yl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.4±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.20
ACD/KOC (pH 5.5): 266.66
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.20
ACD/KOC (pH 7.4): 266.65
Polar Surface Area: 129 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 347.6±3.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-020  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  20.36
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1317e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -13.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8138
   Biowin2 (Non-Linear Model)     :   0.1218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5644
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1020
 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):  1.03E-014 Pa (7.73E-017 mm Hg)
  Log Koa (Koawin est  ): 15.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+008 
       Octanol/air (Koa) model:  2.37E+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 = 413.5872 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.620 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.387501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.286 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    :  773.6
      Log Koc:  2.889 

 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 = 0.271 (BCF = 1.867)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.842E+012  hours   (1.601E+011 days)
    Half-Life from Model Lake : 4.192E+013  hours   (1.747E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0454          0.419        1000       
   Water     30.1            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 433 hr

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