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Search term: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Succinic semialdehyde | C4H6O3

Succinic semialdehyde

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID1080

More details:






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

Succinic semialdehyde [Wiki]
4-oxobutanoic acid [ACD/IUPAC Name]
4-Oxobutansäure [German] [ACD/IUPAC Name]
692-29-5 [RN]
Acide 4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-hydroxy- [ACD/Index Name]
Butanoic acid, 4-oxo- [ACD/Index Name]
succinaldehydic acid
3-Formylpropanoate
Butryaldehydate
More...

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

M73BX3CPMU [DBID]
14075_FLUKA [DBID]
BRN 1745187 [DBID]
C00232 [DBID]
C02127 [DBID]
CHEBI:16265 [DBID]
S1505_SIGMA [DBID]
UNII:M73BX3CPMU [DBID]
UNII-M73BX3CPMU [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 248.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±6.0 kJ/mol
    Flash Point: 118.4±19.1 °C
    Index of Refraction: 1.430
    Molar Refractivity: 22.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.99
    ACD/LogD (pH 7.4): -2.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 8.9±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 86.5±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) =  -0.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  218.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  30.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.12  (Modified Grain method)
        Subcooled liquid VP: 0.134 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):  6.544e+005
           log Kow used: -0.42 (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-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.70E-010  atm-m3/mole
       Group Method:   8.29E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.463E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.42  (KowWin est)
      Log Kaw used:  -7.562  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.142
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0563
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3605  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2827  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0998
       Biowin6 (MITI Non-Linear Model):   0.9868
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1974
     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):  17.9 Pa (0.134 mm Hg)
      Log Koa (Koawin est  ): 7.142
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.68E-007 
           Octanol/air (Koa) model:  3.4E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.06E-006 
           Mackay model           :  1.34E-005 
           Octanol/air (Koa) model:  0.000272 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.8735 E-12 cm3/molecule-sec
          Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.160 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.75E-006 (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: -0.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 7.136E+006  hours   (2.973E+005 days)
        Half-Life from Model Lake : 7.785E+007  hours   (3.244E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00291         10.3         1000       
       Water     34.3            208          1000       
       Soil      65.6            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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