ChemSpider 2D Image | (2R,3S,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl beta-L-arabinopyranoside | C11H20O10

(2R,3S,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl β-L-arabinopyranoside

  • Molecular FormulaC11H20O10
  • Average mass312.271 Da
  • Monoisotopic mass312.105652 Da
  • ChemSpider ID9545284
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(2R,3S,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl β-L-arabinopyranoside [ACD/IUPAC Name]
(2R,3S,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
β-L-Arabinopyranoside de (2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
β-L-Arabinopyranoside, (2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl [ACD/Index Name]
110107-23-8 [RN]
2-O-β-L-ARABINOPYRANOSYL MYO-INOSITOL

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

Density: 1.8±0.1 g/cm3
Boiling Point: 554.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 288.9±30.1 °C
Index of Refraction: 1.676
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 120.8±5.0 dyne/cm
Molar Volume: 171.3±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) =  -5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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: -5.10 (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 :   3.82E-020  atm-m3/mole
   Group Method:   2.13E-043  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.561E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.10  (KowWin est)
  Log Kaw used:  -17.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1740
   Biowin2 (Non-Linear Model)     :   0.6588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7715  (days        )
   Biowin4 (Primary Survey Model) :   4.4133  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2193
   Biowin6 (MITI Non-Linear Model):   0.5675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6582
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 12.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9457 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 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: -5.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+016  hours   (1.129E+015 days)
    Half-Life from Model Lake : 2.955E+017  hours   (1.231E+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       2.59e-005       2.2          1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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