ChemSpider 2D Image | alpha-D-rhamnose | C6H12O5

α-D-rhamnose

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID388641

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

28161-49-1 [RN]
6-Deoxy-α-D-mannopyranose [ACD/IUPAC Name]
6-Desoxy-α-D-mannopyranose [German] [ACD/IUPAC Name]
6-Désoxy-α-D-mannopyranose [French] [ACD/IUPAC Name]
α-D-Mannopyranose, 6-deoxy- [ACD/Index Name]
α-D-rhamnose
&α;-D-rhamnose
(2S,3S,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol
(2S,3S,4S,5S,6R)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol
(2S,3S,4S,5S,6R)-6-Methyl-tetrahydro-pyran-2,3,4,5-tetraol
More...

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

28161-49-1; 634-74-2 [DBID]
C01684 [DBID]
ZINC01532676 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 323.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 149.7±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.83
Polar Surface Area: 90 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 105.4±3.0 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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    MP  (exp database):  139.5 deg C
    Subcooled liquid VP: 3.03E-006 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: -2.49 (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 :   2.66E-013  atm-m3/mole
   Group Method:   1.41E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.579E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.8481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4676  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9324
   Biowin6 (MITI Non-Linear Model):   0.7442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2276
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 8.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  7.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.00582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0462 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.292 (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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.076E+010  hours   (1.282E+009 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       1.6e-005        2.64         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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