ChemSpider 2D Image | 4-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-D-aspartate | C13H23NO6

4-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-D-aspartate

  • Molecular FormulaC13H23NO6
  • Average mass289.325 Da
  • Monoisotopic mass289.152527 Da
  • ChemSpider ID5381706

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-4-[(2-Methyl-2-propanyl)oxy]-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
(2R)-4-[(2-Methyl-2-propanyl)oxy]-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
155542-33-9 [RN]
4-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-D-aspartate
Acide (2R)-4-[(2-méthyl-2-propanyl)oxy]-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
D-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester [ACD/Index Name]
(2R)-4-(TERT-BUTOXY)-2-[(TERT-BUTOXYCARBONYL)AMINO]-4-OXOBUTANOIC ACID
(2R)-4-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
[155542-33-9] [RN]
Boc-D-Asp(OtBu)-OH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±6.0 kJ/mol
    Flash Point: 215.4±27.3 °C
    Index of Refraction: 1.470
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.50
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 254.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  850.7
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.7660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4692
   Biowin6 (MITI Non-Linear Model):   0.3582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0910
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0022 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.39
      Log Koc:  1.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.433E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.414  years  
  Kb Half-Life at pH 7:      34.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.466E+009  hours   (1.861E+008 days)
    Half-Life from Model Lake : 4.872E+010  hours   (2.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       2.24e-006       14.3         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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