ChemSpider 2D Image | O-(tert-butyl)-N-methyl-L-serine | C8H17NO3

O-(tert-butyl)-N-methyl-L-serine

  • Molecular FormulaC8H17NO3
  • Average mass175.225 Da
  • Monoisotopic mass175.120850 Da
  • ChemSpider ID5373963

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]propanoat [German] [ACD/IUPAC Name]
(2S)-2-(Methylammonio)-3-[(2-methyl-2-propanyl)oxy]propanoate [ACD/IUPAC Name]
(2S)-2-(Méthylammonio)-3-[(2-méthyl-2-propanyl)oxy]propanoate [French] [ACD/IUPAC Name]
197632-83-0 [RN]
Ethanaminium, 1-carboxy-2-(1,1-dimethylethoxy)-N-methyl-, inner salt, (1S)- [ACD/Index Name]
O-(1,1-Dimethylethyl)-N-methyl-L-serine
O-(tert-butyl)-N-methyl-L-serine
(2S)-2-(methylazaniumyl)-3-[(2-methylpropan-2-yl)oxy]propanoate
(2S)-3-(tert-butoxy)-2-(methylamino)propanoic acid
(2S)-3-(TERT-BUTOXY)-2-(METHYLAMMONIO)PROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02389801 [DBID]

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

    Density:
    Boiling Point: 254.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±6.0 kJ/mol
    Flash Point: 108.0±24.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-007  (Modified Grain method)
    Subcooled liquid VP: 8.6E-005 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):  2.189e+004
       log Kow used: -1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.033e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.553E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.2722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1505
 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):  0.0115 Pa (8.6E-005 mm Hg)
  Log Koa (Koawin est  ): 6.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  7.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00936 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  6.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5809 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (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]:
    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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.64E+006  hours   (3.6E+005 days)
    Half-Life from Model Lake : 9.426E+007  hours   (3.927E+006 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       0.00213         2.13         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

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