ChemSpider 2D Image | (8S,2S)-Diamino nonanedioic acid | C9H18N2O4

(8S,2S)-Diamino nonanedioic acid

  • Molecular FormulaC9H18N2O4
  • Average mass218.250 Da
  • Monoisotopic mass218.126663 Da
  • ChemSpider ID5362826
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,8S)-2,8-Diammoniononandioat [German] [ACD/IUPAC Name]
(2S,8S)-2,8-Diammoniononanedioate [ACD/IUPAC Name]
(2S,8S)-2,8-Diammoniononanedioate [French] [ACD/IUPAC Name]
(8S,2S)-Diamino nonanedioic acid
1,7-Heptanediaminium, 1,7-dicarboxy-, bis(inner salt), (1S,7S)- [ACD/Index Name]
159344-56-6 [RN]
(2S,8S)-2,8-Diaminononanedioic acid
(2S,8S)-2,8-Diaminononanedioicacid
(8S,2S)-DIAMINONONANEDIOIC ACID
(S,S)-2,8-Diaminononanedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01720127 [DBID]

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

    Density:
    Boiling Point: 442.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±6.0 kJ/mol
    Flash Point: 221.5±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -3.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 136 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -3.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
        Subcooled liquid VP: 1.58E-006 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):  2.452e+005
           log Kow used: -3.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9486e+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 :   9.39E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.733E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.41  (KowWin est)
      Log Kaw used:  -14.416  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.006
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0967
       Biowin2 (Non-Linear Model)     :   0.9682
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4949  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.3905  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6375
       Biowin6 (MITI Non-Linear Model):   0.4683
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.3625
     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):  0.000211 Pa (1.58E-006 mm Hg)
      Log Koa (Koawin est  ): 11.006
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0142 
           Octanol/air (Koa) model:  0.0249 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.34 
           Mackay model           :  0.533 
           Octanol/air (Koa) model:  0.666 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.3927 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.539 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  207.9
          Log Koc:  2.318 
    
     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: -3.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.211E+012  hours   (3.838E+011 days)
        Half-Life from Model Lake : 1.005E+014  hours   (4.187E+012 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       7.45e-009       3.08         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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