ChemSpider 2D Image | Neohesperidose | C12H22O10

Neohesperidose

  • Molecular FormulaC12H22O10
  • Average mass326.297 Da
  • Monoisotopic mass326.121307 Da
  • ChemSpider ID390159

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

19949-48-5 [RN]
2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranose [ACD/IUPAC Name]
2-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
2-O-α-L-Rhamnopyranosyl-D-glucopyranose
2-O-α-L-Rhamnosyl-D-glucose
Neohesperidose [Wiki]
α-L-rhamnopyranosyl-(1->2)-β-D-glucopyranose
β-D-Glucopyranose, 2-O-(6-deoxy-α-L-mannopyranosyl)- [ACD/Index Name]
(2R,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXANE-2,4,5-TRIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08244 [DBID]
  • Miscellaneous

    • Chemical Class:

      A disaccharide consisting of <stereo>alpha</stereo>-<stereo>L</stereo>-rhamnose and <stereo>beta</stereo>-<stereo>D</stereo>-glucose linked via a 1<arrow>right</arrow>2 glycosidic bond. ChEBI CHEBI:73992
      A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. ChEBI CHEBI:73992
      A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1right2 glycosidic bond. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73992

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

Density: 1.7±0.1 g/cm3
Boiling Point: 633.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 337.2±31.5 °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: -0.44
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.84
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) =  -4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-015  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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: -4.26 (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]:  1.129E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.26  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.042
      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):  6.47E-011 Pa (4.85E-013 mm Hg)
  Log Koa (Koawin est  ): 14.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+004 
       Octanol/air (Koa) model:  27 
   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 = 166.5731 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 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: -4.26 (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       1.23e-006       1.54         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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