ChemSpider 2D Image | N-T-BOC-D-3-(2-NAPHTHYL)ALANINE | C18H21NO4

N-T-BOC-D-3-(2-NAPHTHYL)ALANINE

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID2879822

More details:






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

2-Naphthalenepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
56583-58-5 [RN]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-(2-naphthyl)alanin [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-(2-naphthyl)alanine [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-3-(2-naphtyl)alanine [French] [ACD/IUPAC Name]
N-T-BOC-D-3-(2-NAPHTHYL)ALANINE
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid
2-((tert-butoxycarbonyl)amino)-3-(naphthalen-2-yl)propanoic acid
2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(NAPHTHALEN-2-YL)PROPANOIC ACID
2-[(tert-butoxycarbonyl)amino]-3-naphthalen-2-ylpropanoic acid
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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: 512.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.6±28.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 3.67
    ACD/KOC (pH 5.5): 22.74
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 262.8±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) =  3.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.95E-009  (Modified Grain method)
        Subcooled liquid VP: 4.82E-007 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):  12.19
           log Kow used: 3.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.47 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.16E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.387E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (KowWin est)
      Log Kaw used:  -10.889  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.759
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6204
       Biowin2 (Non-Linear Model)     :   0.2762
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5332  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7500  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0684
       Biowin6 (MITI Non-Linear Model):   0.0189
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5057
     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):  6.43E-005 Pa (4.82E-007 mm Hg)
      Log Koa (Koawin est  ): 14.759
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0467 
           Octanol/air (Koa) model:  141 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.628 
           Mackay model           :  0.789 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.9658 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.784 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2725
          Log Koc:  3.435 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 3.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.29E+009  hours   (1.371E+008 days)
        Half-Life from Model Lake : 3.589E+010  hours   (1.496E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.23  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       7.59e-006       3.57         1000       
       Water     11.1            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.93            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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