ChemSpider 2D Image | (2S)-2-amino-4-{[(tert-butoxy)carbonyl]amino}butanoic acid | C9H18N2O4

(2S)-2-amino-4-{[(tert-butoxy)carbonyl]amino}butanoic acid

  • Molecular FormulaC9H18N2O4
  • Average mass218.250 Da
  • Monoisotopic mass218.126663 Da
  • ChemSpider ID5382624
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-2-amino-4-{[(tert-butoxy)carbonyl]amino}butanoic acid
(2S)-2-Ammonio-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanoate [French] [ACD/IUPAC Name]
10270-94-7 [RN]
1-Propanaminium, 1-carboxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, inner salt, (1S)- [ACD/Index Name]
(2S)-2-Amino-4-[(tert-butoxycarbonyl)amino]butanoic acid
(2S)-2-Amino-4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Butanoic Acid
(2S)-2-Azaniumyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
(S)-2-Amino-4-((tert-butoxycarbonyl)amino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560678 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density:
    Boiling Point: 388.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±6.0 kJ/mol
    Flash Point: 188.6±26.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  414.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  294.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
        Subcooled liquid VP: 3.72E-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):  769
           log Kow used: -2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  62787 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.47E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.393E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.01  (KowWin est)
      Log Kaw used:  -12.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.640
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7658
       Biowin2 (Non-Linear Model)     :   0.7208
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8471  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0019  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3508
       Biowin6 (MITI Non-Linear Model):   0.2159
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5133
     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):  0.000496 Pa (3.72E-006 mm Hg)
      Log Koa (Koawin est  ): 10.640
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00605 
           Octanol/air (Koa) model:  0.0107 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.179 
           Mackay model           :  0.326 
           Octanol/air (Koa) model:  0.462 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.3948 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.497 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.88
          Log Koc:  1.173 
    
     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: -2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.581E+011  hours   (6.589E+009 days)
        Half-Life from Model Lake : 1.725E+012  hours   (7.188E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.96e-007       4.99         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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