ChemSpider 2D Image | (2Z)-2-Amino-3-[(1Z)-3-oxo-1-propen-1-yl]-2-butenedioate | C7H5NO5

(2Z)-2-Amino-3-[(1Z)-3-oxo-1-propen-1-yl]-2-butenedioate

  • Molecular FormulaC7H5NO5
  • Average mass183.119 Da
  • Monoisotopic mass183.017868 Da
  • ChemSpider ID7822292
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Amino-3-[(1Z)-3-oxo-1-propen-1-yl]-2-butendioat [German] [ACD/IUPAC Name]
(2Z)-2-Amino-3-[(1Z)-3-oxo-1-propen-1-yl]-2-butenedioate [ACD/IUPAC Name]
(2Z)-2-Amino-3-[(1Z)-3-oxo-1-propén-1-yl]-2-butènedioate [French] [ACD/IUPAC Name]
2-Butenedioic acid, 2-amino-3-[(1Z)-3-oxo-1-propen-1-yl]-, ion(2-), (2Z)- [ACD/Index Name]
(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate
10167875 [Beilstein]
2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate
2-amino-3-carboxymuconate-6-semialdehyde
2-Amino-3-carboxymuconic semialdehyde
2-アミノ-3-カルボキシムコン酸セミアルデヒド [Japanese]
More...

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

c0906 [DBID]
CHEBI:994 [DBID]

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

Density:
Boiling Point: 388.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.0±6.0 kJ/mol
Flash Point: 188.9±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -3.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  4.846e+005
       log Kow used: -3.56 (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:
       Aldehydes-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.56  (KowWin est)
  Log Kaw used:  -15.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5660  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5917  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9807
   Biowin6 (MITI Non-Linear Model):   0.8772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3624
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  0.389 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4154 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.313 (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: -3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+014  hours   (7.81E+012 days)
    Half-Life from Model Lake : 2.045E+015  hours   (8.52E+013 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       2.41e-010       5.51         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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