ChemSpider 2D Image | HEDTA | C10H18N2O7

HEDTA

  • Molecular FormulaC10H18N2O7
  • Average mass278.259 Da
  • Monoisotopic mass278.111389 Da
  • ChemSpider ID8443

More details:






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

150-39-0 [RN]
205-759-3 [EINECS]
HEDTA
Hydroxyethylethylenediaminetriacetic acid
N-{2-[Bis(carboxymethyl)amino]ethyl}-N-(2-hydroxyethyl)glycin [German] [ACD/IUPAC Name]
N-{2-[Bis(carboxymethyl)amino]ethyl}-N-(2-hydroxyethyl)glycine [ACD/IUPAC Name]
N-{2-[Bis(carboxyméthyl)amino]éthyl}-N-(2-hydroxyéthyl)glycine [French] [ACD/IUPAC Name]
R79J91U341
(2-Hydroxyethyl)ethylenediaminetriacetic acid
-(2-hydroxyethyl)-N,N′
More...

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

AI3-61433 [DBID]
BRN 1804795 [DBID]
Caswell No. 487B [DBID]
EPA Pesticide Chemical Code 039108 [DBID]
H7154_SIGMA [DBID]
H8126_SIGMA [DBID]
HSDB 5651 [DBID]
MLS000069405 [DBID]
NSC 7341 [DBID]
NSC148338 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -4.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 189.5±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) =  -4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    MP  (exp database):  212 dec deg C
    Subcooled liquid VP: 2.17E-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):  4.31e+005
       log Kow used: -4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5552e+005 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 :   3.81E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.09  (KowWin est)
  Log Kaw used:  -21.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3284  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7652
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4386
 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):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  1.28E+005 
   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 = 189.3169 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 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    :  20.47
      Log Koc:  1.311 

 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: -4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+020  hours   (1.068E+019 days)
    Half-Life from Model Lake : 2.796E+021  hours   (1.165E+020 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       7.97e-013       1.36         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





Feedback Form