ChemSpider 2D Image | (2Z)-4-[(2-Carboxyethyl)amino]-4-oxo-2-butenoic acid | C7H9NO5

(2Z)-4-[(2-Carboxyethyl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC7H9NO5
  • Average mass187.150 Da
  • Monoisotopic mass187.048065 Da
  • ChemSpider ID13166745

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-[(2-Carboxyethyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(2-Carboxyethyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(2-carboxyethyl)amino]-4-oxo-, (2Z)- [ACD/Index Name]
57079-11-5 [RN]
Acide (2Z)-4-[(2-carboxyéthyl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(Z)-4-((2-carboxyethyl)amino)-4-oxobut-2-enoic acid
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid
cis-5-Aza-4-oxo-oct-2-en-dioic Acid
N-(2-Carboxyethyl)maleamic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 548.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±6.0 kJ/mol
    Flash Point: 285.3±30.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.16
    ACD/LogD (pH 5.5): -5.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 132.9±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  3.512e+005
       log Kow used: -0.98 (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:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.702E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4606  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5543  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7555
   Biowin6 (MITI Non-Linear Model):   0.7674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5467
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 15.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0208 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  19.9518 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.433 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): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.73
      Log Koc:  1.138 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+015  hours   (5.581E+013 days)
    Half-Life from Model Lake : 1.461E+016  hours   (6.088E+014 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       3.22e-011       12.9         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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