ChemSpider 2D Image | D-Boc-3-(2-naphthyl)-beta-alanine | C18H21NO4

D-Boc-3-(2-naphthyl)-β-alanine

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID5373814
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid [ACD/IUPAC Name]
(3S)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propansäure [German] [ACD/IUPAC Name]
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic acid
(S)-3-(Boc-amino)-3-(2-naphthyl)propionic acid
(S)-Boc-3-(2-naphthyl)-β-Ala-OH
2-Naphthalenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)- [ACD/Index Name]
500770-69-4 [RN]
Acide (3S)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphtyl)propanoïque [French] [ACD/IUPAC Name]
D-Boc-3-(2-naphthyl)-β-alanine
MFCD03427915 [MDL number]
More...

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

66947_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.6±28.2 °C
    Index of Refraction: 1.586
    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: 3.95
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 16.02
    ACD/KOC (pH 5.5): 98.39
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.77
    Polar Surface Area: 76 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 263.1±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 :   1.58E-014  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:  -12.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.060
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5657
       Biowin2 (Non-Linear Model)     :   0.1765
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8185  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0776
       Biowin6 (MITI Non-Linear Model):   0.0459
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1590
     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  ): 16.060
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0467 
           Octanol/air (Koa) model:  2.82E+003 
       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 =  73.7252 E-12 cm3/molecule-sec
          Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.741 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 :  6.091E-006  L/mol-sec
      Kb Half-Life at pH 8:    3605.720  years  
      Kb Half-Life at pH 7: 3.606E+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:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.581E+010  hours   (2.742E+009 days)
        Half-Life from Model Lake : 7.179E+011  hours   (2.991E+010 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       3.79e-007       3.48         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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