ChemSpider 2D Image | Boc-N-Me-Aib-OH | C10H19NO4

Boc-N-Me-Aib-OH

  • Molecular FormulaC10H19NO4
  • Average mass217.262 Da
  • Monoisotopic mass217.131409 Da
  • ChemSpider ID2016496

More details:

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

146000-39-7 [RN]
Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N,2-dimethyl- [ACD/Index Name]
BOC-N,2-DIMETHYLALANINE
Boc-N-Me-Aib-OH
Boc-N-methyl-Aib
MFCD01862912 [MDL number]
N,2-Dimethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanin [German] [ACD/IUPAC Name]
N,2-Dimethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine [ACD/IUPAC Name]
N,2-Diméthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}alanine [French] [ACD/IUPAC Name]
N-Boc-α-(methylamino)isobutyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7371082 [DBID]
10927_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: 306.4±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±6.0 kJ/mol
    Flash Point: 139.1±22.1 °C
    Index of Refraction: 1.468
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.57
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 199.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  2312
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4285
   Biowin2 (Non-Linear Model)     :   0.1335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.2178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1230
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0764 E-12 cm3/molecule-sec
      Half-Life =     2.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.11
      Log Koc:  1.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.007E-015  L/mol-sec
  Kb Half-Life at pH 8: 2.181E+013  years  
  Kb Half-Life at pH 7: 2.181E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.376E+006  hours   (3.073E+005 days)
    Half-Life from Model Lake : 8.047E+007  hours   (3.353E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00119         50.6         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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