ChemSpider 2D Image | N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid | C7H11N3O4

N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid

  • Molecular FormulaC7H11N3O4
  • Average mass201.180 Da
  • Monoisotopic mass201.074951 Da
  • ChemSpider ID4944271

  • 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

3-[[(2E)-4-Amino-1,4-dioxo-2-buten-1-yl]amino]-L-alanine
3-{[(2E)-4-Amino-4-oxo-2-butenoyl]amino}-L-alanin [German] [ACD/IUPAC Name]
3-{[(2E)-4-Amino-4-oxo-2-butenoyl]amino}-L-alanine [ACD/IUPAC Name]
3-{[(2E)-4-Amino-4-oxo-2-butenoyl]amino}-L-alanine [French] [ACD/IUPAC Name]
91235-43-7 [RN]
L-Alanine, 3-[[(2E)-4-amino-1,4-dioxo-2-buten-1-yl]amino]- [ACD/Index Name]
N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid
(2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoate
(2S)-2-AMINO-3-[(2E)-3-CARBAMOYLPROP-2-ENAMIDO]PROPANOIC ACID
(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoate
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 143.1±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) =  -5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  5.103e+005
       log Kow used: -5.21 (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:
       Aliphatic Amines-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.861E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.21  (KowWin est)
  Log Kaw used:  -17.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2986
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0352  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3972  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5924
   Biowin6 (MITI Non-Linear Model):   0.4320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2225
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2829 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.2139 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.241 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.205 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): 0.988 (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: -5.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+016  hours   (8.694E+014 days)
    Half-Life from Model Lake : 2.276E+017  hours   (9.484E+015 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       1.42e-010       4.42         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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