ChemSpider 2D Image | 2'-deoxymugineic acid | C12H20N2O7

2'-deoxymugineic acid

  • Molecular FormulaC12H20N2O7
  • Average mass304.296 Da
  • Monoisotopic mass304.127045 Da
  • ChemSpider ID164856
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-2-azetidincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-2-azetidinecarboxylic acid [ACD/IUPAC Name]
1-Azetidinebutanoic acid, 2-carboxy-α-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-, (αS,2S)- [ACD/Index Name]
2'-deoxymugineic acid
74235-24-8 [RN]
Acide (2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-2-azétidinecarboxylique [French] [ACD/IUPAC Name]
(2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]azetidine-2-carboxylic acid
(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid
(S)-1-((S)-3-carboxy-3-(((S)-3-carboxy-3-hydroxypropyl)amino)propyl)azetidine-2-carboxylic acid
1-Azetidinebutanoic acid, 2-carboxy-α-((3-carboxy-3-hydroxypropyl)amino)-, (2S-(1(αr*(R*)),2R*))-

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

5301911; 5301912 [DBID]
C15485 [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: 653.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±6.0 kJ/mol
    Flash Point: 348.8±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: -0.96
    ACD/LogD (pH 5.5): -5.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 147 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 207.2±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) =  -3.85
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  551.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  314.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.67E-015  (Modified Grain method)
        Subcooled liquid VP: 4.79E-012 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):  1.898e+005
           log Kow used: -3.85 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7083e+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 :   3.83E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.633E-021 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.85  (KowWin est)
      Log Kaw used:  -19.805  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.955
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9280
       Biowin2 (Non-Linear Model)     :   0.6506
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.5501  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4501  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6081
       Biowin6 (MITI Non-Linear Model):   0.2472
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2033
     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):  6.39E-010 Pa (4.79E-012 mm Hg)
      Log Koa (Koawin est  ): 15.955
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.7E+003 
           Octanol/air (Koa) model:  2.21E+003 
       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 = 134.8491 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.952 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  90.3
          Log Koc:  1.956 
     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: -3.85 (estimated)
     Volatilization from Water:
        Henry LC:  3.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.667E+018  hours   (1.111E+017 days)
        Half-Life from Model Lake : 2.909E+019  hours   (1.212E+018 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       6.24e-009       1.9          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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