ChemSpider 2D Image | Nalpha-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-phenylalaninamide | C16H24N2O4

Nα-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-phenylalaninamide

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID9231104

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,1-Dimethylethyl N-[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]carbamate
87694-53-9 [RN]
Carbamic acid, N-[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Methoxy-N-methyl-Nα-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-Methoxy-N-methyl-Nα-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninamide [ACD/IUPAC Name]
N-Méthoxy-N-méthyl-Nα-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninamide [French] [ACD/IUPAC Name]
Nα-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-phenylalaninamide
(S)-tert-Butyl (1-(methoxy(methyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate
[87694-53-9] [RN]
1217640-14-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.514
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.23
    ACD/KOC (pH 5.5): 590.58
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.22
    ACD/KOC (pH 7.4): 590.48
    Polar Surface Area: 68 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 277.8±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 8.51E-006 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):  105.6
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  837.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.5725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2060  (months      )
   Biowin4 (Primary Survey Model) :   3.3794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2444
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4426
 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):  0.00113 Pa (8.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.00935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0872 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6940 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9461
      Log Koc:  3.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.118 (BCF = 13.12)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+006  hours   (2.914E+005 days)
    Half-Life from Model Lake :  7.63E+007  hours   (3.179E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.000992        6.31         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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