ChemSpider 2D Image | 2,2'-{[2-(2,6-Dioxo-4-morpholinyl)ethyl]imino}diacetic acid | C10H14N2O7

2,2'-{[2-(2,6-Dioxo-4-morpholinyl)ethyl]imino}diacetic acid

  • Molecular FormulaC10H14N2O7
  • Average mass274.227 Da
  • Monoisotopic mass274.080109 Da
  • ChemSpider ID2064694

More details:

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

2,2'-{[2-(2,6-Dioxo-4-morpholinyl)ethyl]imino}diacetic acid [ACD/IUPAC Name]
2,2'-{[2-(2,6-Dioxo-4-morpholinyl)ethyl]imino}diessigsäure [German] [ACD/IUPAC Name]
81329-81-9 [RN]
Acide 2,2'-{[2-(2,6-dioxo-4-morpholinyl)éthyl]imino}diacétique [French] [ACD/IUPAC Name]
Glycine, N-(carboxymethyl)-N-[2-(2,6-dioxo-4-morpholinyl)ethyl]- [ACD/Index Name]
[(CARBOXYMETHYL)[2-(2,6-DIOXOMORPHOLIN-4-YL)ETHYL]AMINO]ACETIC ACID
135459-90-4 [RN]
2,2'-((2-(2,6-Dioxomorpholino)ethyl)azanediyl)diacetic acid
Ethylenediamine-N,N,N',N'-tetraacetic Acid Monoanhydride

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 303.3±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 181.7±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) =  -3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-008 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):  3.024e+005
       log Kow used: -3.88 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.491E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.88  (KowWin est)
  Log Kaw used:  -14.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3519
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8128  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0761
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8228 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+013  hours   (1.192E+012 days)
    Half-Life from Model Lake :  3.12E+014  hours   (1.3E+013 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       2.35e-008       1.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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