ChemSpider 2D Image | 2-[(2R)-9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl beta-D-glucopyranoside | C20H24O10

2-[(2R)-9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl β-D-glucopyranoside

  • Molecular FormulaC20H24O10
  • Average mass424.399 Da
  • Monoisotopic mass424.136932 Da
  • ChemSpider ID161478
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

2-[(2R)-9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl β-D-glucopyranoside [ACD/IUPAC Name]
2-[(2R)-9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(β-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-9-hydroxy-, (2R)- [ACD/Index Name]
β-D-Glucopyranoside de 2-[(2R)-9-hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromén-2-yl]-2-propanyle [French] [ACD/IUPAC Name]
53846-51-8 [RN]
ISORUTARIN

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 245.1±25.0 °C
Index of Refraction: 1.674
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.11
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 155 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 86.4±5.0 dyne/cm
Molar Volume: 266.4±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-019  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  5761
       log Kow used: -0.50 (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:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.112E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -21.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.6648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8576
   Biowin6 (MITI Non-Linear Model):   0.1789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6883
 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):  2.91E-014 Pa (2.18E-016 mm Hg)
  Log Koa (Koawin est  ): 20.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+008 
       Octanol/air (Koa) model:  1.85E+008 
   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 = 157.2156 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+020  hours   (4.879E+018 days)
    Half-Life from Model Lake : 1.277E+021  hours   (5.323E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.18e-006       1.45         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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