ChemSpider 2D Image | Z-Met-OMe | C14H19NO4S

Z-Met-OMe

  • Molecular FormulaC14H19NO4S
  • Average mass297.370 Da
  • Monoisotopic mass297.103485 Da
  • ChemSpider ID9316147

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

56762-93-7 [RN]
L-Methionine, N-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
METHYL (2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-4-(METHYLSULFANYL)BUTANOATE
Methyl N-[(benzyloxy)carbonyl]-L-methioninate [ACD/IUPAC Name]
Methyl-N-[(benzyloxy)carbonyl]-L-methioninat [German] [ACD/IUPAC Name]
MFCD00145551
N-[(Benzyloxy)carbonyl]-L-méthioninate de méthyle [French] [ACD/IUPAC Name]
Z-L-METHIONINE METHYL ESTER
Z-Met-OMe
(S)-2-[(Benzyloxycarbonyl)amino]-4-methylsulfanylbutanoicacid methyl ester
More...

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

2144306 [DBID]
96915_FLUKA [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.1±28.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.63
    ACD/KOC (pH 5.5): 910.54
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.58
    ACD/KOC (pH 7.4): 910.16
    Polar Surface Area: 90 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 251.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-005  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  62.97
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1621
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4686
 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):  0.00869 Pa (6.52E-005 mm Hg)
  Log Koa (Koawin est  ): 12.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9284 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2024
      Log Koc:  3.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.548E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.618  years  
  Kb Half-Life at pH 7:      86.181  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.379 (BCF = 23.91)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+008  hours   (6.709E+006 days)
    Half-Life from Model Lake : 1.757E+009  hours   (7.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.06e-005       8.3          1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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