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Search term: MF = 'C_{12}H_{20}N_{2}O_{8}'
ChemSpider 2D Image | Ethylenediamine-N,N'-diacetic-N,N'-dipropionic acid | C12H20N2O8

Ethylenediamine-N,N'-diacetic-N,N'-dipropionic acid

  • Molecular FormulaC12H20N2O8
  • Average mass320.296 Da
  • Monoisotopic mass320.121979 Da
  • ChemSpider ID474048

More details:

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

Ethylenediamine-N,N'-diacetic-N,N'-dipropionic acid
3,3'-{1,2-Ethandiylbis[(carboxymethyl)imino]}dipropansäure [German] [ACD/IUPAC Name]
3,3'-{1,2-Ethanediylbis[(carboxymethyl)imino]}dipropanoic acid [ACD/IUPAC Name]
3,3'-{Ethane-1,2-diylbis[(carboxymethyl)imino]}dipropanoic acid (non-preferred name)
32701-19-2 [RN]
Acide 3,3'-{1,2-éthanediylbis[(carboxyméthyl)imino]}dipropanoïque [French] [ACD/IUPAC Name]
ETHYLENEDIAMINEDIACETIC ACID DIPROPIONIC ACID
N,N'-Bis(2-carboxyethyl)-N,N'-ethylenediglycine
[32701-19-2] [RN]
3-({2-[(2-CARBOXYETHYL)(CARBOXYMETHYL)AMINO]ETHYL}(CARBOXYMETHYL)AMINO)PROPANOIC 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: 621.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -5.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 75.8±3.0 dyne/cm
Molar Volume: 219.6±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) =  -4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-010 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: -4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79386 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 :   5.16E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.762E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.88  (KowWin est)
  Log Kaw used:  -23.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4402  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3519  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7096
   Biowin6 (MITI Non-Linear Model):   0.3951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3586
 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):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  1.53E+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 = 191.5686 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 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    :  3558
      Log Koc:  3.551 

 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: -4.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+022  hours   (8.461E+020 days)
    Half-Life from Model Lake : 2.215E+023  hours   (9.23E+021 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       1.8e-014        1.34         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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