ChemSpider 2D Image | N-Hydroxypropanamide | C3H7NO2

N-Hydroxypropanamide

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID68260

More details:






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

219-946-2 [EINECS]
2580-63-4 [RN]
N-Hydroxypropanamid [German] [ACD/IUPAC Name]
N-Hydroxypropanamide [ACD/IUPAC Name]
N-Hydroxypropanamide [French] [ACD/IUPAC Name]
Propanamide, N-hydroxy- [ACD/Index Name]
Propionohydroxamic acid
EINECS 219-946-2
MFCD00154630
N-hydroxypropionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9K8TD4EMP0 [DBID]
UNII:9K8TD4EMP0 [DBID]
UNII-9K8TD4EMP0 [DBID]
USAF CS-502 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.431
    Molar Refractivity: 21.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.06
    ACD/LogD (pH 5.5): -0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.93
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.86
    Polar Surface Area: 49 Å2
    Polarizability: 8.4±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 81.5±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) =  -0.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  273.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  72.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000261  (Modified Grain method)
        Subcooled liquid VP: 0.000731 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):  5.974e+005
           log Kow used: -0.80 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.97E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.121E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.80  (KowWin est)
      Log Kaw used:  -8.916  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.116
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7051
       Biowin2 (Non-Linear Model)     :   0.8511
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7192  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4969
       Biowin6 (MITI Non-Linear Model):   0.5993
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7825
     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):  0.0975 Pa (0.000731 mm Hg)
      Log Koa (Koawin est  ): 8.116
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.08E-005 
           Octanol/air (Koa) model:  3.21E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00111 
           Mackay model           :  0.00246 
           Octanol/air (Koa) model:  0.00256 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.7309 E-12 cm3/molecule-sec
          Half-Life =     1.589 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.069 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.2
          Log Koc:  1.305 
    
     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: -0.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.861E+007  hours   (7.753E+005 days)
        Half-Life from Model Lake :  2.03E+008  hours   (8.458E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0007          38.1         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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