ChemSpider 2D Image | 2-Methyl-L-serine | C4H9NO3

2-Methyl-L-serine

  • Molecular FormulaC4H9NO3
  • Average mass119.119 Da
  • Monoisotopic mass119.058243 Da
  • ChemSpider ID5367561
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

226-565-5 [EINECS]
2-Methyl-L-serin [German] [ACD/IUPAC Name]
2-Methyl-L-serine [ACD/IUPAC Name]
2-Méthyl-L-sérine [French] [ACD/IUPAC Name]
DL-2-Methylserine
DL-Serine, 2-methyl-
L-Serine, 2-methyl- [ACD/Index Name]
Serine, 2-methyl-, DL-
(+)-2-Methyl-L-serine
(2S)-2-amino-3-hydroxy-2-methylpropanoic acid
More...

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

CCRIS 4693 [DBID]
ZINC02042820 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-17346] , [NC-45286]
    • Safety:

      20/21/22 Novochemy [NC-17346] , [NC-45286]
      20/21/36/37/39 Novochemy [NC-17346] , [NC-45286]
      GHS07; GHS09 Novochemy [NC-17346] , [NC-45286]
      H332; H403 Novochemy [NC-17346] , [NC-45286]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45286]
      P332+P313; P305+P351+P338 Novochemy [NC-17346]
      R22 Novochemy [NC-17346]
      Warning Novochemy [NC-17346] , [NC-45286]
      Xn Novochemy [NC-45286]
    • Chemical Class:

      The <stereo>L</stereo>-enantiomer of 2-methylserine. ChEBI CHEBI:74819
      The L-enantiomer of 2-methylserine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74819

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 162.9±25.1 °C
Index of Refraction: 1.513
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 90.4±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) =  -5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 6.51E-008 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):  1e+006
       log Kow used: -5.16 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.16  (KowWin est)
  Log Kaw used:  -18.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.7926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2462  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8052
   Biowin6 (MITI Non-Linear Model):   0.9088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3301
 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):  8.68E-006 Pa (6.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  6.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8482 E-12 cm3/molecule-sec
      Half-Life =     2.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.549E+016  hours   (3.979E+015 days)
    Half-Life from Model Lake : 1.042E+018  hours   (4.341E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.72e-012       52.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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