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

Boc-D-Nle-OH

  • Molecular FormulaC11H21NO4
  • Average mass231.289 Da
  • Monoisotopic mass231.147064 Da
  • ChemSpider ID5360689

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]HEXANOIC ACID
(2R)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
55674-63-0 [RN]
Boc-D-Nle-OH
Boc-D-norleucine
D-Norleucine, N-[(1,1-dimethylethoxy)carbonyl]- [ACD/Index Name]
MFCD00063168 [MDL number]
N-(tert-Butoxycarbonyl)-D-norleucine
N-[(1,1-Dimethylethoxy)carbonyl]-D-norleucine
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-D-norleucin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5262182 [DBID]
15176_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: 362.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±6.0 kJ/mol
    Flash Point: 172.8±23.2 °C
    Index of Refraction: 1.463
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.73
    ACD/LogD (pH 7.4): -1.45
    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: 37.1±3.0 dyne/cm
    Molar Volume: 217.5±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000406 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):  585.9
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7030.2 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]:  3.496E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -8.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0922  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0353
 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):  0.0541 Pa (0.000406 mm Hg)
  Log Koa (Koawin est  ): 10.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-005 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  0.597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2864 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.28
      Log Koc:  1.583 

 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: 2.46 (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:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0017          12.1         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr

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