ChemSpider 2D Image | Benzyl 2-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninate | C16H23NO4

Benzyl 2-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID16105276

More details:

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

2-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}alaninate de benzyle [French] [ACD/IUPAC Name]
Alanine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl-, phenylmethyl ester [ACD/Index Name]
Benzyl 2-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninate [ACD/IUPAC Name]
Benzyl-2-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninat [German] [ACD/IUPAC Name]
84758-57-6 [RN]
Benzyl 2-((t-butoxycarbonyl)amino)-2-methylpropanoate
benzyl 2-((tert-butoxycarbonyl)amino)-2-methylpropanoate
benzyl 2-((tert-butoxycarbonyl)amino)-2-methylpropanoate(wxc06616)
benzyl 2-[(tert-butoxycarbonyl)amino]-2-methylpropanoate
benzyl 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoate
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: 401.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.3±24.0 °C
    Index of Refraction: 1.504
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.52
    ACD/KOC (pH 5.5): 2188.30
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.35
    ACD/KOC (pH 7.4): 2187.16
    Polar Surface Area: 65 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 270.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000174  (Modified Grain method)
    Subcooled liquid VP: 0.000278 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):  5.823
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6218
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2421  (months      )
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.1535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3247
 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):  0.0371 Pa (0.000278 mm Hg)
  Log Koa (Koawin est  ): 11.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-005 
       Octanol/air (Koa) model:  0.0382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00291 
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8759 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.957E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.122  years  
  Kb Half-Life at pH 7:      11.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.332 (BCF = 214.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.32E+005  hours   (3.05E+004 days)
    Half-Life from Model Lake : 7.985E+006  hours   (3.327E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00634         26           1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement