ChemSpider 2D Image | (2R,2'R)-2,2'-(1,2-Ethanediyldiimino)disuccinic acid | C10H16N2O8

(2R,2'R)-2,2'-(1,2-Ethanediyldiimino)disuccinic acid

  • Molecular FormulaC10H16N2O8
  • Average mass292.243 Da
  • Monoisotopic mass292.090668 Da
  • ChemSpider ID8283888
  • defined stereocentres - 2 of 2 defined stereocentres


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

(2R,2'R)-2,2'-(1,2-Ethanediyldiimino)disuccinic acid [ACD/IUPAC Name]
(2R,2'R)-2,2'-(1,2-Ethandiyldiimino)dibernsteinsäure [German] [ACD/IUPAC Name]
(R,R)-EDDS
Acide (2R,2'R)-2,2'-(1,2-éthanediyldiimino)disuccinique [French] [ACD/IUPAC Name]
R,R-Ethylenediaminedisuccinic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 516.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 266.3±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -5.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 190.5±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) =  -5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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: -5.44 (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 :   1.07E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.44  (KowWin est)
  Log Kaw used:  -24.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2068
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   4.0606  (days        )
   Biowin4 (Primary Survey Model) :   5.0549  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7302
   Biowin6 (MITI Non-Linear Model):   0.3957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7100
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 18.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  2.04E+006 
   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 = 184.4588 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1931
      Log Koc:  3.286 

 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: -5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.354E+022  hours   (3.898E+021 days)
    Half-Life from Model Lake :  1.02E+024  hours   (4.252E+022 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       4.35e-015       1.39         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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