ChemSpider 2D Image | Ethylenediaminetetraacetic acid | C10H16N2O8

Ethylenediaminetetraacetic acid

  • Molecular FormulaC10H16N2O8
  • Average mass292.243 Da
  • Monoisotopic mass292.090668 Da
  • ChemSpider ID5826

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

2,2',2'',2'''-(1,2-Ethandiyldinitrilo)tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetraacetic acid [ACD/IUPAC Name]
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid
200-449-4 [EINECS]
4-04-00-02449 [Beilstein]
4-04-00-02449 (Beilstein Handbook Reference) [Beilstein]
60-00-4 [RN]
Acide 2,2',2'',2'''-(1,2-éthanediyldinitrilo)tetraacétique [French] [ACD/IUPAC Name]
edetic acid [INN_en]
EDTA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03610_FLUKA [DBID]
03620_FLUKA [DBID]
03690_FLUKA [DBID]
431788_ALDRICH [DBID]
AI3-01776 [DBID]
AI3-17181 [DBID]
AIDS002613 [DBID]
AIDS-002613 [DBID]
AIDS142910 [DBID]
AIDS-142910 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 325.2±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -5.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 86.2±3.0 dyne/cm
Molar Volume: 186.6±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) =  -3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-012  (Modified Grain method)
    MP  (exp database):  245 dec deg C
    VP  (exp database):  1.50E-12 mm Hg at 25 deg C
    Subcooled liquid VP: 2.25E-010 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):  2.282e+005
       log Kow used: -3.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (25 deg C)
        Exper. Ref:  WOLF,K & GILBERT,PA (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5896e+005 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  WOLF,K & GILBERT,PA (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.86  (KowWin est)
  Log Kaw used:  -21.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4887
   Biowin2 (Non-Linear Model)     :   0.0468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5022  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3924  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6942
   Biowin6 (MITI Non-Linear Model):   0.3834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4106
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 17.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  7.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5067 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1046
      Log Koc:  3.020 

 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: -3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.555E+019  hours   (3.564E+018 days)
    Half-Life from Model Lake : 9.332E+020  hours   (3.889E+019 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       1.33e-013       1.41         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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