ChemSpider 2D Image | ({2-[Bis(carboxymethyl)amino]ethyl}{2-[(carboxymethyl)amino]ethyl}amino)acetic acid | C12H21N3O8

({2-[Bis(carboxymethyl)amino]ethyl}{2-[(carboxymethyl)amino]ethyl}amino)acetic acid

  • Molecular FormulaC12H21N3O8
  • Average mass335.310 Da
  • Monoisotopic mass335.132874 Da
  • ChemSpider ID8103321

More details:

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

({2-[Bis(carboxymethyl)amino]ethyl}{2-[(carboxymethyl)amino]ethyl}amino)acetic acid [ACD/IUPAC Name]
({2-[Bis(carboxymethyl)amino]ethyl}{2-[(carboxymethyl)amino]ethyl}amino)essigsäure [German] [ACD/IUPAC Name]
Acide ({2-[bis(carboxyméthyl)amino]éthyl}{2-[(carboxyméthyl)amino]éthyl}amino)acétique [French] [ACD/IUPAC Name]
({2-[BIS(CARBOXYMETHYL)AMINO]ETHYL}({2-[(CARBOXYMETHYL)AMINO]ETHYL})AMINO)ACETIC ACID
[128139-51-5] [RN]
128139-51-5 [RN]
2-({2-[BIS(CARBOXYMETHYL)AMINO]ETHYL}({2-[(CARBOXYMETHYL)AMINO]ETHYL})AMINO)ACETIC ACID
2,2-((2-((carboxymethyl)(2-((carboxymethyl)amino)ethyl)amino)ethyl)azanediyl)diacetic acid
2,2-((2-((carboxymethyl)(2-((carboxymethyl)amino)-ethyl)amino)ethyl)azanediyl)diacetic acid
2,2'-((2-((Carboxymethyl)(2-((carboxymethyl)amino)ethyl)amino)ethyl)azanediyl)diacetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 644.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±6.0 kJ/mol
    Flash Point: 343.8±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 2
    ACD/LogP: -0.15
    ACD/LogD (pH 5.5): -5.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 168 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 228.4±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) =  -5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-014  (Modified Grain method)
    Subcooled liquid VP: 6.27E-011 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):  1e+006
       log Kow used: -5.37 (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 :   3.49E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.37  (KowWin est)
  Log Kaw used:  -24.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6220
   Biowin2 (Non-Linear Model)     :   0.0747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4314  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3735  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6982
   Biowin6 (MITI Non-Linear Model):   0.2416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1813
 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):  8.36E-009 Pa (6.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  7.35E+006 
   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 = 265.8747 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.965 Min
   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    :  3704
      Log Koc:  3.569 

 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: -5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+023  hours   (1.28E+022 days)
    Half-Life from Model Lake : 3.351E+024  hours   (1.396E+023 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       4.57e-015       0.966        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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