ChemSpider 2D Image | (2-~14~C)Propanedioic acid | C214CH4O4

(2-14C)Propanedioic acid

  • Molecular FormulaC214CH4O4
  • Average mass106.054 Da
  • Monoisotopic mass106.014198 Da
  • ChemSpider ID9349706
  • Non-standard isotope - Non-standard isotope


More details:






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

(2-14C)Propandisäure [German] [ACD/IUPAC Name]
(2-14C)Propanedioic acid [ACD/IUPAC Name]
Acide (2-14C)propanedioïque [French] [ACD/IUPAC Name]
Propanedioic-2-14C acid [ACD/Index Name]
3715-08-0 [RN]
HCO214CH2CO2H
malonic acid, [2-14c]-
MALONIC ACID[2-14C]
Malonic acid-2-14C
MFCD00055814

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

313475_SIGMA [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.479
    Molar Refractivity: 19.1±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    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: 7.6±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 67.3±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) =  -1.25
        Log Kow (Exper. database match) =  -0.81
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  264.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  73.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
        MP  (exp database):  135 dec deg C
        VP  (exp database):  1.50E-03 mm Hg at 25 deg C
        Subcooled liquid VP: 0.0184 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: -0.81 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  7.63e+005 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  763000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.07E-012  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 2.69E-10  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.383E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.81  (exp database)
      Log Kaw used:  -7.959  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  7.149
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8434
       Biowin2 (Non-Linear Model)     :   0.9436
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6984  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4687  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8143
       Biowin6 (MITI Non-Linear Model):   0.9020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2356
     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):  2.45 Pa (0.0184 mm Hg)
      Log Koa (Koawin est  ): 7.149
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22E-006 
           Octanol/air (Koa) model:  3.46E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.42E-005 
           Mackay model           :  9.78E-005 
           Octanol/air (Koa) model:  0.000277 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.5654 E-12 cm3/molecule-sec
          Half-Life =     6.833 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    81.994 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.423
          Log Koc:  0.534 
    
     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: -0.81 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.69E-010 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:  2.22E+006  hours   (9.251E+004 days)
        Half-Life from Model Lake : 2.422E+007  hours   (1.009E+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       0.00947         164          1000       
       Water     34.4            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -1.25
        Log Kow (Exper. database match) =  -0.81
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  264.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  73.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
        MP  (exp database):  135 dec deg C
        VP  (exp database):  1.50E-03 mm Hg at 25 deg C
        Subcooled liquid VP: 0.0184 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: -0.81 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  7.63e+005 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  763000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.07E-012  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 2.69E-10  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.383E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.81  (exp database)
      Log Kaw used:  -7.959  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  7.149
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8434
       Biowin2 (Non-Linear Model)     :   0.9436
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6984  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4687  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8143
       Biowin6 (MITI Non-Linear Model):   0.9020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2356
     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):  2.45 Pa (0.0184 mm Hg)
      Log Koa (Koawin est  ): 7.149
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22E-006 
           Octanol/air (Koa) model:  3.46E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.42E-005 
           Mackay model           :  9.78E-005 
           Octanol/air (Koa) model:  0.000277 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.5654 E-12 cm3/molecule-sec
          Half-Life =     6.833 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    81.994 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.423
          Log Koc:  0.534 
    
     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: -0.81 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.69E-010 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:  2.22E+006  hours   (9.251E+004 days)
        Half-Life from Model Lake : 2.422E+007  hours   (1.009E+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       0.00947         164          1000       
       Water     34.4            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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