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Search term: MF = 'C_{24}H_{34}N_{2}O_{9}'
ChemSpider 2D Image | 1-Methyl 4-(2-oxo-2-phenylethyl) N-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-threonyl-(3S)-3-methyl-D-aspartate | C24H34N2O9

1-Methyl 4-(2-oxo-2-phenylethyl) N-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-threonyl-(3S)-3-methyl-D-aspartate

  • Molecular FormulaC24H34N2O9
  • Average mass494.535 Da
  • Monoisotopic mass494.226440 Da
  • ChemSpider ID9191675

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Methyl 4-(2-oxo-2-phenylethyl) N-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-threonyl-(3S)-3-methyl-D-aspartate [ACD/IUPAC Name]
1-Methyl-4-(2-oxo-2-phenylethyl)-N-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-threonyl-(3S)-3-methyl-D-aspartat [German] [ACD/IUPAC Name]
D-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-D-threonyl-3-methyl-, 1-methyl 4-(2-oxo-2-phenylethyl) ester, (3S)- [ACD/Index Name]
N-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-D-thréonyl-(3S)-3-méthyl-D-aspartate de 1-méthyle et de 4-(2-oxo-2-phényléthyle) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.6±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.67
ACD/KOC (pH 5.5): 806.15
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.66
ACD/KOC (pH 7.4): 806.14
Polar Surface Area: 149 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 407.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-013 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):  21.38
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4381e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.622E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -17.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2599
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2332  (months      )
   Biowin4 (Primary Survey Model) :   3.9499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2487
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4348
 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):  4.87E-011 Pa (3.65E-013 mm Hg)
  Log Koa (Koawin est  ): 19.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+004 
       Octanol/air (Koa) model:  7.13E+006 
   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 =  56.9882 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  43.45
      Log Koc:  1.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.716E-004  L/mol-sec
  Kb Half-Life at pH 8:      38.427  years  
  Kb Half-Life at pH 7:     384.265  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.783 (BCF = 0.1646)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+016  hours   (9.518E+014 days)
    Half-Life from Model Lake : 2.492E+017  hours   (1.038E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.86e-006       4.5          1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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