ChemSpider 2D Image | 2,2'-[(1,5-Dioxo-1,5-pentanediyl)diimino]diacetic acid | C9H14N2O6

2,2'-[(1,5-Dioxo-1,5-pentanediyl)diimino]diacetic acid

  • Molecular FormulaC9H14N2O6
  • Average mass246.217 Da
  • Monoisotopic mass246.085190 Da
  • ChemSpider ID321219

More details:

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

2,2'-[(1,5-Dioxo-1,5-pentandiyl)diimino]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(1,5-Dioxo-1,5-pentanediyl)diimino]diacetic acid [ACD/IUPAC Name]
2,2'-[(1,5-Dioxopentane-1,5-diyl)diimino]diacetic acid (non-preferred name)
Acide 2,2'-[(1,5-dioxo-1,5-pentanediyl)diimino]diacétique [French] [ACD/IUPAC Name]
((5-((Carboxymethyl)amino)-5-oxopentanoyl)amino)acetic acid
[4-(CARBOXYMETHYLCARBAMOYL)BUTANAMIDO]ACETIC ACID
143673-88-5 [RN]
2,2'-(glutaroylbis(azanediyl))diacetic acid
2-[[5-(carboxymethylamino)-5-oxopentanoyl]amino]acetic acid
Glycine, N,N'-(1,5-dioxo-1,5-pentanediyl)bis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132034 [DBID]
AIDS-132034 [DBID]
BRN 5819957 [DBID]
NCI60_007752 [DBID]
NSC625179 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 728.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.1 mmHg at 25°C
    Enthalpy of Vaporization: 115.8±6.0 kJ/mol
    Flash Point: 394.4±31.5 °C
    Index of Refraction: 1.519
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -2.52
    ACD/LogD (pH 5.5): -6.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 178.2±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) =  -2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-009 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):  1.601e+005
       log Kow used: -2.48 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.48  (KowWin est)
  Log Kaw used:  -16.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1960
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2758  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6745  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8423
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2038
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  39.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1499 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.19
      Log Koc:  1.209 

 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: -2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+015  hours   (7.595E+013 days)
    Half-Life from Model Lake : 1.989E+016  hours   (8.286E+014 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       9.7e-009        11.1         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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