ChemSpider 2D Image | N-Boc-4-nitro-L-phenylalanine Methyl Ester | C15H20N2O6

N-Boc-4-nitro-L-phenylalanine Methyl Ester

  • Molecular FormulaC15H20N2O6
  • Average mass324.329 Da
  • Monoisotopic mass324.132141 Da
  • ChemSpider ID9733630

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

65615-89-6 [RN]
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-, methyl ester [ACD/Index Name]
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-nitro-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-nitro-L-phenylalaninat [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-nitro-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
N-Boc-4-nitro-L-phenylalanine Methyl Ester
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-nitrophenyl)propanoate
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate
Methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate
METHYL (2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(4-NITROPHENYL)PROPANOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.7±27.3 °C
    Index of Refraction: 1.528
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.07
    ACD/KOC (pH 5.5): 1141.11
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.02
    ACD/KOC (pH 7.4): 1140.66
    Polar Surface Area: 110 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 265.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  5.448
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4126
   Biowin2 (Non-Linear Model)     :   0.4594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1194  (months      )
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1443
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5280
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 13.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7217 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1514
      Log Koc:  3.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.842 (BCF = 69.54)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.584E+008  hours   (1.077E+007 days)
    Half-Life from Model Lake : 2.819E+009  hours   (1.175E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.1e-005        23.9         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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