ChemSpider 2D Image | Aspartame | C14H18N2O5


  • Molecular FormulaC14H18N2O5
  • Average mass294.303 Da
  • Monoisotopic mass294.121582 Da
  • ChemSpider ID118630
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

22839-47-0 [RN]
3-Amino-N-(a-carboxyphenethyl)succinamic Acid N-Methyl Ester
aspartam [French] [INN]
aspartamo [Spanish] [INN]
aspartamum [Latin] [INN]
Aspartylphenylalanine methyl ester
Asp-Phe methyl ester
Canderel [Wiki]
L-Aspartyl-L-phenylalanine methyl ester

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

E 951 [DBID]
KBio3_002839 [DBID]
MFCD00002724 [DBID]
NCGC00091104-01 [DBID]
SC 18862 [DBID]
SPBio_001692 [DBID]
Spectrum2_001706 [DBID]
Spectrum3_001949 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder or tablets Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Avoid inhaling powder. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 4657-1-65
    • Drug Status:

      NF, INN, BAN Microsource [01505306]
      USAN, NF, INN, BAN Microsource [01505306]
    • Compound Source:

      synthetic Microsource [01505306]
    • Bio Activity:

      Aspartame is an artificial, non-saccharide sweetener used as a sugar substitute in some foods and beverages. MedChem Express
      Aspartame is an artificial, non-saccharide sweetener used as a sugar substitute in some foods and beverages.; Target: Others; Aspartame is a flavoring agent sweeter than sugar. MedChem Express HY-B0361
      Aspartame is an artificial, non-saccharide sweetener used as a sugar substitute in some foods and beverages.;Target: Aspartame is a flavoring agent sweeter than sugar. Aspartame is a methyl ester of a dipeptide used as a synthetic nonnutritive sweetener. Epidemiological studies on aspartame include several case-control studies and one well-conducted prospective epidemiological study with a large cohort, in which the consumption of aspartame was measured. The studies provide no evidence to support an association between aspartame and cancer in any tissue. The weight of existing evidence is that aspartame is safe at current levels of consumption as a nonnutritive sweetener [1]. aspartame is safe, and there are no unresolved questions regarding its safety under conditions of intended use [2]. excessive aspartame ingestion might be involved in the pathogenesis of certain mental disorders (DSM-IV-TR 2000) and also in compromised learning and emotional functioning [3]. MedChem Express HY-B0361
      Others MedChem Express HY-B0361

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 229.8±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-011  (Modified Grain method)
    MP  (exp database):  246.5 deg C
    Subcooled liquid VP: 7.2E-009 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):  564.7
       log Kow used: 0.07 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4010
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9710  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2227  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.2567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0381
 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):  9.6E-007 Pa (7.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  2.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6400 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.12
      Log Koc:  1.786 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+014  hours   (1.654E+013 days)
    Half-Life from Model Lake : 4.331E+015  hours   (1.805E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.89e-009       4.61         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr


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