ChemSpider 2D Image | Advantame | C24H30N2O7

Advantame

  • Molecular FormulaC24H30N2O7
  • Average mass458.504 Da
  • Monoisotopic mass458.205292 Da
  • ChemSpider ID8564873

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

245650-17-3 [RN]
Advantame [Wiki]
ADVANTAME ANHYDROUS
L-Phenylalanine, N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-α-aspartyl-, methyl ester [ACD/Index Name]
Methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-α-aspartyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-α-asparagyl-L-phenylalaninat [German] [ACD/IUPAC Name]
N-[3-(3-Hydroxy-4-méthoxyphényl)propyl]-L-α-aspartyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethyl]amino]-4-oxobutanoic acid
(3S)-3-[3-(3-hydroxy-4-methoxy-phenyl)propylamino]-4-[[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethyl]amino]-4-oxo-butanoic acid
(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M501L2WP44 [DBID]
UNII-M501L2WP44 [DBID]
UNII:M501L2WP44 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 706.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.6±3.0 kJ/mol
    Flash Point: 381.2±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 121.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.32
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.07
    Polar Surface Area: 134 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 367.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-018  (Modified Grain method)
    Subcooled liquid VP: 1.4E-014 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):  8.384
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.080E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -21.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6253
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2944
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1388
 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):  1.87E-012 Pa (1.4E-014 mm Hg)
  Log Koa (Koawin est  ): 24.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+006 
       Octanol/air (Koa) model:  4.58E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.4897 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.429E+004
      Log Koc:  4.155 

 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: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+020  hours   (1.073E+019 days)
    Half-Life from Model Lake : 2.808E+021  hours   (1.17E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       7.2e-009        1.4          1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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