ChemSpider 2D Image | MFCD00047824 | C5H11N3O3

MFCD00047824

  • Molecular FormulaC5H11N3O3
  • Average mass161.159 Da
  • Monoisotopic mass161.080048 Da
  • ChemSpider ID83209
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-5-hydrazino-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-5-hydrazino-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-Amino-5-hydrazino-5-oxopentansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-5-hydrazino-5-oxopentansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-5-hydrazino-5-oxopentanoïque [French] [ACD/IUPAC Name]
Acide (2S)-2-amino-5-hydrazino-5-oxopentanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Glutamic acid, 5-hydrazide, L-
L-glutamic acid ?-hydrazide
L-Glutamic acid γ-hydrazide
L-Glutamic acid, 5-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FAJ12751NB [DBID]
NSC 7786 [DBID]
UNII:FAJ12751NB [DBID]
UNII-FAJ12751NB [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 478.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±6.0 kJ/mol
    Flash Point: 243.0±27.3 °C
    Index of Refraction: 1.540
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -2.01
    ACD/LogD (pH 5.5): -4.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 118 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 119.4±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) =  -4.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  415.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  294.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
        Subcooled liquid VP: 3.48E-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):  3.962e+005
           log Kow used: -4.86 (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
           Hydrazines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.26E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.857E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.86  (KowWin est)
      Log Kaw used:  -16.288  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.428
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8973
       Biowin2 (Non-Linear Model)     :   0.9222
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2321  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0441  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1223
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0863
     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):  0.000464 Pa (3.48E-006 mm Hg)
      Log Koa (Koawin est  ): 11.428
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00647 
           Octanol/air (Koa) model:  0.0658 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.189 
           Mackay model           :  0.341 
           Octanol/air (Koa) model:  0.84 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.0058 E-12 cm3/molecule-sec
          Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.619 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -4.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.899E+014  hours   (2.458E+013 days)
        Half-Life from Model Lake : 6.435E+015  hours   (2.681E+014 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       4.63e-011       5.24         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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