ChemSpider 2D Image | Ethyl O-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-L-serinate | C14H26N2O7

Ethyl O-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-L-serinate

  • Molecular FormulaC14H26N2O7
  • Average mass334.365 Da
  • Monoisotopic mass334.174011 Da
  • ChemSpider ID8792067
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Ethyl O-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-L-serinate [ACD/IUPAC Name]
Ethyl-O-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl-L-serinat [German] [ACD/IUPAC Name]
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl-L-seryl-, ethyl ester [ACD/Index Name]
O-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-séryl-L-sérinate d'éthyle [French] [ACD/IUPAC Name]
ETHYL (2S)-2-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-METHOXYPROPANAMIDO]-3-HYDROXYPROPANOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.477
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 56.55
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 56.50
Polar Surface Area: 123 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 286.0±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  3114
       log Kow used: -1.07 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.193E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6797
   Biowin2 (Non-Linear Model)     :   0.8814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.2902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6702
 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):  9.17E-007 Pa (6.88E-009 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8005 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.372E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.499  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+013  hours   (4.373E+011 days)
    Half-Life from Model Lake : 1.145E+014  hours   (4.771E+012 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       2.18e-007       3.26         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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