ChemSpider 2D Image | (2Z)-4-{[(2S)-1-Methoxy-1-oxo-3-phenyl-2-propanyl]amino}-4-oxo-2-butenoic acid | C14H15NO5

(2Z)-4-{[(2S)-1-Methoxy-1-oxo-3-phenyl-2-propanyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID4952484
  • 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

(2Z)-4-{[(2S)-1-Methoxy-1-oxo-3-phenyl-2-propanyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-{[(2S)-1-Methoxy-1-oxo-3-phenyl-2-propanyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
Acide (2Z)-4-{[(2S)-1-méthoxy-1-oxo-3-phényl-2-propanyl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]-, methyl ester [ACD/Index Name]
(2Z)-3-{[(2S)-1-METHOXY-1-OXO-3-PHENYLPROPAN-2-YL]CARBAMOYL}PROP-2-ENOIC ACID
50997-19-8 [RN]
L-Phenylalanine, N-(3-carboxy-1-oxo-2-propenyl)-, α-methyl ester, (Z)-
Maleylphenylalanine methyl ester
M-Phe-ME

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.4±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 219.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  310.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19513 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -13.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2553
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9842  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2040  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4863
   Biowin6 (MITI Non-Linear Model):   0.3636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1464
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1733 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.1043 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.789 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.555 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): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.21
      Log Koc:  1.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+012  hours   (1.315E+011 days)
    Half-Life from Model Lake : 3.442E+013  hours   (1.434E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       4.81e-008       11.2         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 712 hr




                    

Click to predict properties on the Chemicalize site






Advertisement