ChemSpider 2D Image | H-Asp(OtBu)-OH | C8H15NO4

H-Asp(OtBu)-OH

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID92984

More details:

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

(2R)-2-Amino-4-tert-butoxy-4-oxobutanoic acid (non-preferred name)
(2S)-2-Amino-4-tert-butoxy-4-oxobutanoic acid (non-preferred name)
2-Amino-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
2-Amino-4-[(2-methyl-2-propanyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-[(2-méthyl-2-propanyl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Aspartic acid, 4-(1,1-dimethylethyl) ester [ACD/Index Name]
H-Asp(OtBu)-OH
(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
146692-91-3 [RN]
2-amino-4-(tert-butoxy)-4-oxobutanoic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 318.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±6.0 kJ/mol
    Flash Point: 146.5±26.5 °C
    Index of Refraction: 1.476
    Molar Refractivity: 45.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -1.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 162.8±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) =  -2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  2.56e+004
       log Kow used: -2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62202 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 :   8.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.761E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.09  (KowWin est)
  Log Kaw used:  -9.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8742
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0982  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7750
   Biowin6 (MITI Non-Linear Model):   0.7589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6592
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0217 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.691E+007  hours   (4.038E+006 days)
    Half-Life from Model Lake : 1.057E+009  hours   (4.405E+007 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       0.000208        6.58         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement