ChemSpider 2D Image | N-Hydroxyalaninamide | C3H8N2O2

N-Hydroxyalaninamide

  • Molecular FormulaC3H8N2O2
  • Average mass104.108 Da
  • Monoisotopic mass104.058578 Da
  • ChemSpider ID191437

More details:






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

N-Hydroxyalaninamid [German] [ACD/IUPAC Name]
N-Hydroxyalaninamide [ACD/IUPAC Name]
N-Hydroxyalaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-N-hydroxy- [ACD/Index Name]
15465-70-0 [RN]
16707-85-0 [RN]
2-amino-N-hydroxypropanamide
2-AMINO-N-HYDROXY-PROPANAMIDE
DL-ALANINE HYDROXAMATE
dl-alanine hydroxamic
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC111687 [DBID]
NSC111688 [DBID]
NSC3839 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.487
    Molar Refractivity: 24.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.98
    ACD/LogD (pH 5.5): -3.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 85.6±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) =  -1.94
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  304.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  96.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.01E-005  (Modified Grain method)
        Subcooled liquid VP: 9.91E-005 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):  2.523e+005
           log Kow used: -1.94 (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
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.11E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.091E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.94  (KowWin est)
      Log Kaw used:  -11.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.662
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8518
       Biowin2 (Non-Linear Model)     :   0.9334
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9935  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3854
       Biowin6 (MITI Non-Linear Model):   0.3005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7680
     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):  0.0132 Pa (9.91E-005 mm Hg)
      Log Koa (Koawin est  ): 9.662
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000227 
           Octanol/air (Koa) model:  0.00113 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00813 
           Mackay model           :  0.0178 
           Octanol/air (Koa) model:  0.0827 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.5619 E-12 cm3/molecule-sec
          Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.164 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  23.96
          Log Koc:  1.379 
    
     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: -1.94 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.777E+009  hours   (4.074E+008 days)
        Half-Life from Model Lake : 1.067E+011  hours   (4.444E+009 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       1.45e-006       6.33         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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