ChemSpider 2D Image | Boc-D-Ile-OH | C11H21NO4

Boc-D-Ile-OH

  • Molecular FormulaC11H21NO4
  • Average mass231.289 Da
  • Monoisotopic mass231.147064 Da
  • ChemSpider ID5360682

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

55721-65-8 [RN]
55721-99-8 [RN]
Boc-D-Ile-OH
Boc-D-isoleucine
D-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- [ACD/Index Name]
N-(tert-Butoxycarbonyl)-D-isoleucine
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-D-isoleucin [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-D-isoleucine [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-D-isoleucine [French] [ACD/IUPAC Name]
(2R,3R)-2-((tert-Butoxycarbonyl)amino)-3-methylpentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5262192 [DBID]
MFCD00069989 [DBID]
15127_FLUKA [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±6.0 kJ/mol
    Flash Point: 169.1±23.2 °C
    Index of Refraction: 1.461
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.57
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 217.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.00062 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):  677.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6057
   Biowin2 (Non-Linear Model)     :   0.4143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1795
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0149
 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):  0.0827 Pa (0.00062 mm Hg)
  Log Koa (Koawin est  ): 10.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5626 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.31
      Log Koc:  1.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.503E+006  hours   (3.96E+005 days)
    Half-Life from Model Lake : 1.037E+008  hours   (4.319E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00171         11.9         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 745 hr

    Click to predict properties on the Chemicalize site


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