ChemSpider 2D Image | 2-Aminomuconic acid | C6H7NO4

2-Aminomuconic acid

  • Molecular FormulaC6H7NO4
  • Average mass157.124 Da
  • Monoisotopic mass157.037506 Da
  • ChemSpider ID4573610
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,4E)-2-Amino-2,4-hexadiendisäure [German] [ACD/IUPAC Name]
(2Z,4E)-2-Amino-2,4-hexadienedioic acid [ACD/IUPAC Name]
2,4-Hexadienedioic acid, 2-amino-, (2Z,4E)- [ACD/Index Name]
2-aminohexa-2,4-dienedioic acid
2-Aminomuconic acid [Wiki]
Acide (2Z,4E)-2-amino-2,4-hexadiènedioïque [French] [ACD/IUPAC Name]
(2Z,4E)-2-aminohexa-2,4-dienedioic acid
(2Z,4E)-2-aminomuconic acid
2-Aminomuconate
4548-99-6 [RN]
More...

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

CHEBI:16886 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 368.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 176.6±25.1 °C
Index of Refraction: 1.594
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 107.5±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) =  -3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.28E-005 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):  7.718e+005
       log Kow used: -3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0818e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.482E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.64  (KowWin est)
  Log Kaw used:  -12.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6056  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4355  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6589
   Biowin6 (MITI Non-Linear Model):   0.5149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1663
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0050 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.68
      Log Koc:  1.426 

 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: -3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+011  hours   (4.178E+009 days)
    Half-Life from Model Lake : 1.094E+012  hours   (4.557E+010 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       2.74e-007       5.89         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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