ChemSpider 2D Image | Rutinose | C12H22O10

Rutinose

  • Molecular FormulaC12H22O10
  • Average mass326.297 Da
  • Monoisotopic mass326.121307 Da
  • ChemSpider ID4573724

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

202-014-4 [EINECS]
247-510-1 [EINECS]
26184-96-3 [RN]
6-O-(6-Deoxy-a-L-mannopyranosyl)-D-glucose
6-O-(6-Deoxy-α-L-mannopyranosyl)-D-glucose [ACD/IUPAC Name]
6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucose
6-O-(6-Desoxy-α-L-mannopyranosyl)-D-glucose [German] [ACD/IUPAC Name]
6-O-(6-Désoxy-α-L-mannopyranosyl)-D-glucose [French] [ACD/IUPAC Name]
6-O-(α-L-Rhamnopyranosyl)-D-glucose
6-O-α-L-rhamnopyranosyl-D-glucose
More...

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

0C4U3505G3 [DBID]
CHEBI:27522 [DBID]
UNII:0C4U3505G3 [DBID]
UNII-0C4U3505G3 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 705.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.1 mmHg at 25°C
    Enthalpy of Vaporization: 117.9±6.0 kJ/mol
    Flash Point: 265.0±26.4 °C
    Index of Refraction: 1.596
    Molar Refractivity: 69.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.91
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.91
    Polar Surface Area: 177 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 89.3±5.0 dyne/cm
    Molar Volume: 205.4±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) =  -3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-015  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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: -3.95 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.95  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2932
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6029  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4603  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1931
   Biowin6 (MITI Non-Linear Model):   0.8876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8538
 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):  1.27E-010 Pa (9.52E-013 mm Hg)
  Log Koa (Koawin est  ): 11.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+004 
       Octanol/air (Koa) model:  0.0724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4027 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 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: -3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+014  hours   (4.738E+012 days)
    Half-Life from Model Lake : 1.241E+015  hours   (5.169E+013 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       0.000466        1.8          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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