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ChemSpider 2D Image | Arabonic Acid | C5H10O6

Arabonic Acid

  • Molecular FormulaC5H10O6
  • Average mass166.129 Da
  • Monoisotopic mass166.047745 Da
  • ChemSpider ID108861
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3R,4R)-2,3,4,5-Tetrahydroxypentanoic acid
(2S,3R,4R)-2,3,4,5-Tetrahydroxypentansäure [German]
13752-83-5 [RN]
Acide (2S,3R,4R)-2,3,4,5-tétrahydroxypentanoïque [French]
Acide D-arabinonique [French] [ACD/IUPAC Name]
Arabinonic acid, D-
Arabonic Acid
D-Arabinoic acid
D-Arabinonic acid [ACD/Index Name] [ACD/IUPAC Name]
D-Arabinonsäure [German] [ACD/IUPAC Name]
More...

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

CHEBI:20912 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 321.0±26.6 °C
Index of Refraction: 1.592
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.40
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 107.6±3.0 dyne/cm
Molar Volume: 96.8±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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: -1.41 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3761
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8365  (days        )
   Biowin4 (Primary Survey Model) :   4.5114  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9410
   Biowin6 (MITI Non-Linear Model):   0.9531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0824
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9098 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.724E+007  hours   (3.218E+006 days)
    Half-Life from Model Lake : 8.426E+008  hours   (3.511E+007 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       0.0054          8.04         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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