ChemSpider 2D Image | Boc-Asp(OMe)-OMe | C11H19NO6

Boc-Asp(OMe)-OMe

  • Molecular FormulaC11H19NO6
  • Average mass261.272 Da
  • Monoisotopic mass261.121246 Da
  • ChemSpider ID9175016

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

55747-84-7 [RN]
Boc-Asp(OMe)-OMe
Dimethyl N-(tert-butoxycarbonyl)-L-aspartate
Dimethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-aspartate [ACD/IUPAC Name]
Dimethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-aspartat [German] [ACD/IUPAC Name]
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, dimethyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-aspartate de diméthyle [French] [ACD/IUPAC Name]
(-)-Dimethyl (2S)-2-[(tert-butoxycarbonyl)amino]butanedioate
(2S)-2-tert-Butoxycarbonylamino-succinic acid dimethyl ester
(S)-Dimethyl 2-((tert-butoxycarbonyl)amino)succinate
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.4±25.1 °C
    Index of Refraction: 1.451
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.83
    ACD/KOC (pH 5.5): 178.70
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.82
    ACD/KOC (pH 7.4): 178.50
    Polar Surface Area: 91 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 36.4±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00401  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1537
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.969E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.7540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3078
 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):  0.535 Pa (0.00401 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000203 
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5411 E-12 cm3/molecule-sec
      Half-Life =     1.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.29
      Log Koc:  1.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.413E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.098  days   
  Kb Half-Life at pH 7:       3.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.314 (BCF = 2.06)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.103E+007  hours   (1.293E+006 days)
    Half-Life from Model Lake : 3.385E+008  hours   (1.41E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000368        26.9         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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