ChemSpider 2D Image | MFCD04118149 | 13C2H4O3


  • Molecular Formula13C2H4O3
  • Average mass78.037 Da
  • Monoisotopic mass78.022751 Da
  • ChemSpider ID8639707
  • Non-standard isotope - Non-standard isotope

More details:

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

111389-68-5 [RN]
Acide hydroxy(13C2)acétique [French] [ACD/IUPAC Name]
Glycolic Acid-13C2
Hydroxy(13C2)essigsäure [German] [ACD/IUPAC Name]
Hydroxyacetic acid-13C2

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.450
    Molar Refractivity: 14.4±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 5.7±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 53.7±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) =  -1.07
        Log Kow (Exper. database match) =  -1.11
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  202.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  23.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
        MP  (exp database):  79.5 deg C
        VP  (exp database):  2.00E-02 mm Hg at 25 deg C
        Subcooled liquid VP: 0.0692 mm Hg (25 deg C, exp database VP )
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1e+006
           log Kow used: -1.11 (expkow database)
           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 :   8.54E-008  atm-m3/mole
       Group Method:   6.29E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.701E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.11  (exp database)
      Log Kaw used:  -5.457  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.347
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9428
       Biowin2 (Non-Linear Model)     :   0.9756
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.5557  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2530  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8776
       Biowin6 (MITI Non-Linear Model):   0.9478
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1816
     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):  9.23 Pa (0.0692 mm Hg)
      Log Koa (Koawin est  ): 4.347
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.25E-007 
           Octanol/air (Koa) model:  5.46E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.17E-005 
           Mackay model           :  2.6E-005 
           Octanol/air (Koa) model:  4.37E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.1118 E-12 cm3/molecule-sec
          Half-Life =     3.437 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    41.247 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.89E-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: -1.11 (expkow database)
     Volatilization from Water:
        Henry LC:  8.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5980  hours   (249.1 days)
        Half-Life from Model Lake :  6.53E+004  hours   (2721 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       2.17            82.5         1000       
       Water     36.5            208          1000       
       Soil      61.2            416          1000       
       Sediment  0.0632          1.87e+003    0          
         Persistence Time: 333 hr

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