ChemSpider 2D Image | N-Boc-Alpha-methyl-L-serine | C9H17NO5

N-Boc-α-methyl-L-serine

  • Molecular FormulaC9H17NO5
  • Average mass219.235 Da
  • Monoisotopic mass219.110672 Da
  • ChemSpider ID16498311
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serin [German] [ACD/IUPAC Name]
2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serine [ACD/IUPAC Name]
2-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-sérine [French] [ACD/IUPAC Name]
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl- [ACD/Index Name]
MFCD02682593 [MDL number]
N-(tert-Butoxycarbonyl)-2-methyl-L-serine
N-Boc-α-methyl-L-serine
(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-HYDROXY-2-METHYLPROPANOIC ACID
(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-HYDROXY-2-METHYLPROPANOIC ACID
(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46161]
    • Safety:

      20/21/22 Novochemy [NC-46161]
      20/21/36/37/39 Novochemy [NC-46161]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H52570
      GHS07; GHS09 Novochemy [NC-46161]
      H332; H403 Novochemy [NC-46161]
      IRRITANT Matrix Scientific 042087
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46161]
      Warning Novochemy [NC-46161]
      Xn Novochemy [NC-46161]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 387.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 187.9±26.5 °C
Index of Refraction: 1.486
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 181.6±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-007  (Modified Grain method)
    Subcooled liquid VP: 6.91E-006 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):  8.999e+004
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.3142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5450
   Biowin6 (MITI Non-Linear Model):   0.5148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1949
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000921 Pa (6.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0500 E-12 cm3/molecule-sec
      Half-Life =     1.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.469E+011  hours   (1.862E+010 days)
    Half-Life from Model Lake : 4.875E+012  hours   (2.031E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.15e-008       31.9         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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