ChemSpider 2D Image | N~2~-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-isoleucinamide | C13H26N2O4

N2-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-isoleucinamide

  • Molecular FormulaC13H26N2O4
  • Average mass274.357 Da
  • Monoisotopic mass274.189270 Da
  • ChemSpider ID9429366

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Carbamic acid, N-[(1S,2S)-1-[(methoxymethylamino)carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N2-(tert-Butoxycarbonyl)-N-methoxy-N-methyl-L-isoleucinamide
N-Methoxy-N-methyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinamid [German] [ACD/IUPAC Name]
N-Methoxy-N-methyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinamide [ACD/IUPAC Name]
N-Méthoxy-N-méthyl-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-isoleucinamide [French] [ACD/IUPAC Name]
87694-51-7 [RN]
BOC-ILE-N(OCH3)CH3
MFCD00151874
N??-(t-butyloxycarbonyl)-L-isoleucine N-methoxy-N-methylamide
tert-Butyl ((2S,3S)-1-((methoxymethyl)amino)-3-methyl-1-oxopentan-2-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.459
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.12
    ACD/KOC (pH 5.5): 287.63
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.11
    ACD/KOC (pH 7.4): 287.59
    Polar Surface Area: 68 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 267.0±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  304.6
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5125
   Biowin2 (Non-Linear Model)     :   0.1678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3609
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 8.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9959 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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 = 0.881 (BCF = 7.6)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+005  hours   (9463 days)
    Half-Life from Model Lake : 2.478E+006  hours   (1.032E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0359          5.97         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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