ChemSpider 2D Image | L-rhodinose | C6H12O3

L-rhodinose

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID4574361

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5S)-4,5-Dihydroxyhexanal [ACD/IUPAC Name]
(4S,5S)-4,5-Dihydroxyhexanal [German] [ACD/IUPAC Name]
(4S,5S)-4,5-Dihydroxyhexanal [French] [ACD/IUPAC Name]
Hexanal, 4,5-dihydroxy-, (4S,5S)- [ACD/Index Name]
L-rhodinose
(4S,5S)-4,5-dihydroxyhexanal; 2,3,6-trideoxy-L-threo-hexose
2,3,6-trideoxy-L-threo-hexose
2,3,6-tri-deoxy-L-threo-hexose
35903-48-1 [RN]
5726765 [Beilstein]
More...

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

CHEBI:32485 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 142.8±21.1 °C
Index of Refraction: 1.460
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.55
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.55
Polar Surface Area: 58 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 120.7±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.005e+005
       log Kow used: -0.87 (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 :   2.82E-010  atm-m3/mole
   Group Method:   8.68E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2867
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2494  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0505
   Biowin6 (MITI Non-Linear Model):   0.9843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8649
 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):  0.331 Pa (0.00248 mm Hg)
  Log Koa (Koawin est  ): 7.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-006 
       Octanol/air (Koa) model:  2.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000328 
       Mackay model           :  0.000725 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1735 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+006  hours   (9.945E+004 days)
    Half-Life from Model Lake : 2.604E+007  hours   (1.085E+006 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       0.00658         5.68         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

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