ChemSpider 2D Image | N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid | C8H12N2O5

N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid

  • Molecular FormulaC8H12N2O5
  • Average mass216.191 Da
  • Monoisotopic mass216.074615 Da
  • ChemSpider ID4943140

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Methyl (2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxo-2-butenoate
2-Butenoic acid, 4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxo-, 1-methyl ester, (2E)- [ACD/Index Name]
3-{[(2E)-4-Methoxy-4-oxo-2-butenoyl]amino}-L-alanin [German] [ACD/IUPAC Name]
3-{[(2E)-4-Methoxy-4-oxo-2-butenoyl]amino}-L-alanine [ACD/IUPAC Name]
3-{[(2E)-4-Méthoxy-4-oxo-2-butenoyl]amino}-L-alanine [French] [ACD/IUPAC Name]
96920-07-9 [RN]
N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid
(2S)-2-AMINO-3-[(2E)-4-METHOXY-4-OXOBUT-2-ENAMIDO]PROPANOIC ACID
(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
(2S)-2-amino-3-{[(2E)-1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene]amino}propanoic acid
More...
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-<stereo>L</stereo>-alanine with the carboxy group of (2<stereo>E</stereo>)-4-methoxy-4-oxobut-2-e noic acid. ChEBI CHEBI:74407
      A monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-e; noic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74407
      A monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. ChEBI CHEBI:74407

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 247.8±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 162.3±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) =  -3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-007 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):  2.083e+004
       log Kow used: -3.68 (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:
       Acrylates-acid
       Aliphatic Amines-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.036E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.68  (KowWin est)
  Log Kaw used:  -16.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2555
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1965  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3991  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7653
   Biowin6 (MITI Non-Linear Model):   0.7053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4376
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  3.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5005 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  56.4315 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.274 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): 0.696 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+015  hours   (9.127E+013 days)
    Half-Life from Model Lake :  2.39E+016  hours   (9.957E+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       4.56e-011       4.56         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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