ChemSpider 2D Image | (2Z)-4-(Hydroxyamino)-4-oxo-2-butenoic acid | C4H5NO4

(2Z)-4-(Hydroxyamino)-4-oxo-2-butenoic acid

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID4532899
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4-(Hydroxyamino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-(Hydroxyamino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-(hydroxyamino)-4-oxo-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-(hydroxyamino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2Z)-3-(HYDROXYCARBAMOYL)PROP-2-ENOIC ACID
(Z)-3-(HYDROXYCARBAMOYL)PROP-2-ENOIC ACID
4296-73-5 [RN]

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

NSC524583 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.547
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 86.2±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  3.843e+005
       log Kow used: -0.73 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -14.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.8570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0442  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.4832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8758
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  20.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9290 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  13.8600 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    9.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.261 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.884
      Log Koc:  0.275 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+013  hours   (5.051E+011 days)
    Half-Life from Model Lake : 1.322E+014  hours   (5.51E+012 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       3.41e-009       18.7         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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