ChemSpider 2D Image | 2,2',2'',2'''-[(2,3-Dihydroxy-1,4-phenylene)bis(methylenenitrilo)]tetraacetic acid | C16H20N2O10

2,2',2'',2'''-[(2,3-Dihydroxy-1,4-phenylene)bis(methylenenitrilo)]tetraacetic acid

  • Molecular FormulaC16H20N2O10
  • Average mass400.337 Da
  • Monoisotopic mass400.111786 Da
  • ChemSpider ID118235

More details:

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

2,2',2'',2'''-[(2,3-Dihydroxy-1,4-phenylen)bis(methylennitrilo)]tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-[(2,3-Dihydroxy-1,4-phenylene)bis(methylenenitrilo)]tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-[(2,3-dihydroxy-1,4-phénylène)bis(méthylènenitrilo)]tetraacétique [French] [ACD/IUPAC Name]
2,2',2'',2'''-[(2,3-DIHYDROXYBENZENE-1,4-DIYL)BIS(METHANEDIYLNITRILO)]TETRAACETIC ACID
82773-07-7 [RN]
87707-11-7 [RN]
Catechol-3,6-bis(methyleneiminodiacetic acid)
Catecholamic acid
Cbmida
Glycine, N,N'-((2,3-dihydroxy-1,4-phenylene)bis(methylene))bis(N-(carboxymethyl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 749.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 407.0±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -5.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 98.1±3.0 dyne/cm
Molar Volume: 244.0±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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-020  (Modified Grain method)
    Subcooled liquid VP: 2.24E-016 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):  3.997e+004
       log Kow used: -3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2916e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -30.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.0611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3760  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3158  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5067
 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):  2.99E-014 Pa (2.24E-016 mm Hg)
  Log Koa (Koawin est  ): 27.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+008 
       Octanol/air (Koa) model:  6.32E+014 
   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 = 247.2486 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.08E+005
      Log Koc:  5.033 

 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: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+029  hours   (5.763E+027 days)
    Half-Life from Model Lake : 1.509E+030  hours   (6.287E+028 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       3.47e-015       1.04         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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