ChemSpider 2D Image | Rutinose (beta-anomer) | C12H22O10

Rutinose (β-anomer)

  • Molecular FormulaC12H22O10
  • Average mass326.297 Da
  • Monoisotopic mass326.121307 Da
  • ChemSpider ID390162
  • defined stereocentres - 10 of 10 defined stereocentres


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

Rutinose (β-anomer)
(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2,3,4,5-tetrol
(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-2,3,4,5-tétrol
6-O-(6-Deoxy-α-L-mannopyranosyl)-D-glucose [ACD/IUPAC Name]
6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranose [ACD/IUPAC Name]
6-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
6-O-a-L-Rhamnosyl-D-glucose
6-O-α-L-rhamnopyranosyl-D-glucose
6-O-α-L-Rhamnosyl-D-glucose
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08247 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 598.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 315.5±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 94.1±5.0 dyne/cm
Molar Volume: 196.3±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) =  -4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    MP  (exp database):  190.5 dec deg C
    Subcooled liquid VP: 6.48E-013 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):  1e+006
       log Kow used: -4.03 (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 :   1.22E-020  atm-m3/mole
   Group Method:   8.68E-040  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.109E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.03  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5719  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2539  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0480
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3346
 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):  8.64E-011 Pa (6.48E-013 mm Hg)
  Log Koa (Koawin est  ): 14.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+004 
       Octanol/air (Koa) model:  45.9 
   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 = 161.9290 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 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]:
    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: -4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.669E+016  hours   (3.612E+015 days)
    Half-Life from Model Lake : 9.457E+017  hours   (3.94E+016 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       2.83e-007       1.59         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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