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

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

  • Molecular FormulaC10H16N2O8
  • Average mass292.243 Da
  • Monoisotopic mass292.090668 Da
  • ChemSpider ID435376
  • defined stereocentres - 2 of 2 defined stereocentres

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

(2S,2'S)-2,2'-(1,2-Ethanediyldiimino)disuccinic acid [ACD/IUPAC Name]
(2S)-2-[2-[[(1S)-1-carboxy-3-hydroxy-3-oxo-propyl]amino]ethylamino]butanedioic acid
(2S,2'S)-2,2'-(1,2-Ethandiyldiimino)dibernsteinsäure [German] [ACD/IUPAC Name]
(2S,2'S)-2,2'-(1,2-Ethandiyldiimino)dibernsteinsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,2'S)-2,2'-(1,2-Ethanediyldiimino)disuccinic acid (non-preferred name) [ACD/IUPAC Name]
20846-91-7 [RN]
Acide (2S,2'S)-2,2'-(1,2-éthanediyldiimino)disuccinique [French] [ACD/IUPAC Name]
Acide (2S,2'S)-2,2'-(1,2-éthanediyldiimino)disuccinique (non-preferred name) [French] [ACD/IUPAC Name]

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

AIDS154388 [DBID]
AIDS-154388 [DBID]

    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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