ChemSpider 2D Image | 2,3-Dihydroxy-2-propenal | C3H4O3

2,3-Dihydroxy-2-propenal

  • Molecular FormulaC3H4O3
  • Average mass88.062 Da
  • Monoisotopic mass88.016045 Da
  • ChemSpider ID2300885

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2,3-Dihydroxyacrylaldehyd [German] [ACD/IUPAC Name]
(2Z)-2,3-Dihydroxyacrylaldehyde [ACD/IUPAC Name]
(2Z)-2,3-Dihydroxyacrylaldéhyde [French] [ACD/IUPAC Name]
2,3-Dihydroxy-2-propenal
2-Propenal, 2,3-dihydroxy-
2-Propenal, 2,3-dihydroxy-, (2Z)- [ACD/Index Name]
2-Propenal, 2,3-dihydroxy-, (Z)-
52126-82-6 [RN]
ACROLEIN, 2,3-DIHYDROXY-
636-38-4 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 274.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.5±6.0 kJ/mol
Flash Point: 133.8±23.8 °C
Index of Refraction: 1.511
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.07
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 58 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 63.8±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7247e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3077
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3468  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1900
   Biowin6 (MITI Non-Linear Model):   0.9915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1507
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 1.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  2.3E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  1.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7040 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000791 (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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.88  hours   (1.828 days)
    Half-Life from Model Lake :      557.4  hours   (23.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            5.47         1000       
   Water     44.6            208          1000       
   Soil      54.1            416          1000       
   Sediment  0.0771          1.87e+003    0          
     Persistence Time: 218 hr

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