ChemSpider 2D Image | Dihydroxyacetone | C3H6O3

Dihydroxyacetone

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID650

More details:



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

Dihydroxyacetone [Wiki]
1,3-Dihydroxy-2-propanone
1,3-Dihydroxyaceton [German] [ACD/IUPAC Name]
1,3-Dihydroxyacetone [ACD/IUPAC Name]
1,3-Dihydroxyacétone [French] [ACD/IUPAC Name]
1,3-Dihydroxypropanone
1,3-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
202-494-5 [EINECS]
2-Propanone, 1,3-dihydroxy
2-Propanone, 1,3-dihydroxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24477 [DBID]
bmse000144 [DBID]
BRN 1740268 [DBID]
C00184 [DBID]
CCRIS 4693 [DBID]
CCRIS 4899 [DBID]
CHEBI:16016 [DBID]
NSC 24343 [DBID]
NSC24343 [DBID]
NSC-24343 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Hygroscopic cryst. FooDB FDB009294
      Not Available Novochemy [NC-24946]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-24946]
      20/21/36/37/39 Novochemy [NC-24946]
      GHS07; GHS09 Novochemy [NC-24946]
      H304; H403 Novochemy [NC-24946]
      P261; P262 Biosynth Q-101302
      P305+P351+P338; P376; P270 Novochemy [NC-24946]
      R22 Novochemy [NC-24946]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-24946]
    • Chemical Class:

      A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. ChEBI CHEBI:16016
  • Gas Chromatography
    • Retention Index (Kovats):

      941 (estimated with error: 89) NIST Spectra mainlib_743
    • Retention Index (Normal Alkane):

      2068 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 96264; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      2075 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 96264; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 213.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 97.3±16.9 °C
Index of Refraction: 1.455
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.10
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.10
Polar Surface Area: 58 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 70.2±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00445  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 0.0188 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):  5.032e+005
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3644e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   1.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0290
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2976  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9830
   Biowin6 (MITI Non-Linear Model):   0.9741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7617
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 0.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  9.68E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  7.75E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1835 E-12 cm3/molecule-sec
      Half-Life =     2.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.428  hours
    Half-Life from Model Lake :      95.16  hours   (3.965 days)

 Removal In Wastewater Treatment:
    Total removal:              34.49  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               33.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.5            49.5         1000       
   Water     52.9            208          1000       
   Soil      17.5            416          1000       
   Sediment  0.0916          1.87e+003    0          
     Persistence Time: 103 hr




                    

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