ChemSpider 2D Image | 2-Methyl-2-propanyl 4-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate | C13H25NO5

2-Methyl-2-propanyl 4-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate

  • Molecular FormulaC13H25NO5
  • Average mass275.341 Da
  • Monoisotopic mass275.173279 Da
  • ChemSpider ID2647968

More details:

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

2-Methyl-2-propanyl 4-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoat [German] [ACD/IUPAC Name]
4-Hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
(S)-tert-Butyl 3-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
153287-86-6 [RN]
Boc-L-aspartinol 4-tert-Butyl Ester
MFCD01632694 [MDL number]
TERT-BUTYL 3-[(TERT-BUTOXYCARBONYL)AMINO]-4-HYDROXYBUTANOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 191.7±26.5 °C
Index of Refraction: 1.464
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.57
ACD/KOC (pH 5.5): 334.19
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.57
ACD/KOC (pH 7.4): 334.16
Polar Surface Area: 85 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 256.9±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-005  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  645.3
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6610
   Biowin2 (Non-Linear Model)     :   0.8652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5402
   Biowin6 (MITI Non-Linear Model):   0.5299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1191
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 13.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  3.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2334 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.39
      Log Koc:  1.127 

 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 = 0.582 (BCF = 3.817)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+010  hours   (5.545E+008 days)
    Half-Life from Model Lake : 1.452E+011  hours   (6.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.15e-007       8.49         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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