ChemSpider 2D Image | Acetohydroxamic acid | C2H5NO2

Acetohydroxamic acid

  • Molecular FormulaC2H5NO2
  • Average mass75.067 Da
  • Monoisotopic mass75.032028 Da
  • ChemSpider ID1913

More details:






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

546-88-3 [RN]
Acetamide, N-hydroxy- [ACD/Index Name]
Acetic Acid Oxime
Acetylhydroxylamine
acide acetohydroxamique [French]
acido acetohidroxamico [Spanish]
acidum acetohydroxamicum [Latin] [INN]
AHA
Lithostat [Trade name]
More...

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

00507_FLUKA [DBID]
159034_ALDRICH [DBID]
AI3-62232 [DBID]
C06808 [DBID]
CCRIS 1730 [DBID]
CHEBI:27777 [DBID]
D00220 [DBID]
DivK1c_000821 [DBID]
HSDB 3585 [DBID]
KBio1_000821 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-20-36-45 Alfa Aesar L01569
      53-20-36-45-60 Alfa Aesar L01569
      61 Alfa Aesar L01569
      Danger Alfa Aesar L01569
      Danger Biosynth W-105609
      GHS08 Biosynth W-105609
      H360 Alfa Aesar L01569
      H360 Biosynth W-105609
      IRRITANT Matrix Scientific 074929
      P201; P308+P313 Biosynth W-105609
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L01569
      Teratogenic/Hygroscopic/Store under Argon SynQuest 4156-1-Z0
      TOXIC Alfa Aesar L01569
      Toxic SynQuest 4156-1-Z0, 65209
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L01569
    • Target Organs:

      MMP inhibitor TargetMol T1592
    • Compound Source:

      synthetic Microsource [01500103]
    • Bio Activity:

      Acetohydroxamic acid is a potent and irreversible inhibitor of bacterial and plant urease and also used as adjunctive therapy in chronic urinary infection. MedChem Express
      Acetohydroxamic acid is a potent and irreversible inhibitor of bacterial and plant urease and also used as adjunctive therapy in chronic urinary infection.; Target: Urease; Acetohydroxamic acid selectively inhibits arachidonate 5-lipoxygenase and thus has potential use in the treatment of asthma. MedChem Express HY-B1235
      Acetohydroxamic acid is a potent and irreversible inhibitor of bacterial and plant urease and also used as adjunctive therapy in chronic urinary infection.;Target: UreaseAcetohydroxamic acid selectively inhibits arachidonate 5-lipoxygenase and thus has potential use in the treatment of asthma. MedChem Express HY-B1235
      Antibacterial MedChem Express HY-B1235
      Anti-infection MedChem Express HY-B1235
      Anti-infection; MedChem Express HY-B1235
      MMP TargetMol T1592
      Proteases/Proteasome TargetMol T1592
  • Gas Chromatography

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: 1.421
Molar Refractivity: 16.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.14
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 49 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 65.0±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) =  -1.29
    Log Kow (Exper. database match) =  -1.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000486  (Modified Grain method)
    MP  (exp database):  90.5 deg C
    Subcooled liquid VP: 0.00208 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):  1e+006
       log Kow used: -1.59 (expkow database)
       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 :   2.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.801E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (exp database)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4892
   Biowin6 (MITI Non-Linear Model):   0.5934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.277 Pa (0.00208 mm Hg)
  Log Koa (Koawin est  ): 7.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  6.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000391 
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.000551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6020 E-12 cm3/molecule-sec
      Half-Life =     1.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.46
      Log Koc:  1.019 

 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: -1.59 (expkow database)

 Volatilization from Water:
    Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+007  hours   (9.436E+005 days)
    Half-Life from Model Lake : 2.471E+008  hours   (1.029E+007 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       0.000528        45.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form