ChemSpider 2D Image | 2,2'-[(2,4-Dihydroxybenzyl)imino]diacetic acid | C11H13NO6

2,2'-[(2,4-Dihydroxybenzyl)imino]diacetic acid

  • Molecular FormulaC11H13NO6
  • Average mass255.224 Da
  • Monoisotopic mass255.074280 Da
  • ChemSpider ID1013415

More details:

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

(CARBOXYMETHYL-(2,4-DIHYDROXY-BENZYL)-AMINO)-ACETIC ACID
[(carboxymethyl)(2,4-dihydroxybenzyl)amino]acetic acid
2,2'-[(2,4-Dihydroxybenzyl)imino]diacetic acid [ACD/IUPAC Name]
2,2'-[(2,4-Dihydroxybenzyl)imino]diessigsäure [German] [ACD/IUPAC Name]
2-[(carboxymethyl)[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
337493-89-7 [RN]
Acide 2,2'-[(2,4-dihydroxybenzyl)imino]diacétique [French] [ACD/IUPAC Name]
Glycine, N-(carboxymethyl)-N-[(2,4-dihydroxyphenyl)methyl]- [ACD/Index Name]
MFCD01593652 [MDL number]
[Carboxymethyl-(2,4-dihydroxybenzyl)amino]-
More...

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

BAS 01318574 [DBID]
CCRIS 4693 [DBID]
ZERO/002602 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 550.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.9±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 165.1±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) =  -2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-013  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  6.799e+004
       log Kow used: -2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2972e+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 :   7.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -19.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.5659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2223  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4266
   Biowin6 (MITI Non-Linear Model):   0.2073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0546
 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):  7.4E-008 Pa (5.55E-010 mm Hg)
  Log Koa (Koawin est  ): 17.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  4.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.0355 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.644 Min
   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    :  902.4
      Log Koc:  2.955 

 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: -2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+018  hours   (5.544E+016 days)
    Half-Life from Model Lake : 1.451E+019  hours   (6.048E+017 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       6.29e-011       0.888        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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