ChemSpider 2D Image | Methyl O-(2-methyl-2-propanyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinate | C13H25NO5

Methyl O-(2-methyl-2-propanyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinate

  • Molecular FormulaC13H25NO5
  • Average mass275.341 Da
  • Monoisotopic mass275.173279 Da
  • ChemSpider ID9600717

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
Methyl O-(2-methyl-2-propanyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinate [ACD/IUPAC Name]
Methyl-O-(2-methyl-2-propanyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinat [German] [ACD/IUPAC Name]
O-(2-Méthyl-2-propanyl)-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-sérinate de méthyle [French] [ACD/IUPAC Name]
(S)-Methyl 3-tert-butoxy-2-(tert-butoxycarbonylamino)propanoate
96637-65-9 [RN]
METHYL (2S)-3-(TERT-BUTOXY)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOATE
METHYL (2S)-3-(TERT-BUTOXY)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}PROPANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 364.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.3±25.1 °C
Index of Refraction: 1.447
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.56
ACD/KOC (pH 5.5): 601.33
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.53
ACD/KOC (pH 7.4): 601.04
Polar Surface Area: 74 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 265.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00479  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1550
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.1975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6146
 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):  0.639 Pa (0.00479 mm Hg)
  Log Koa (Koawin est  ): 10.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  0.00401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6420 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.59
      Log Koc:  1.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.127 (BCF = 13.4)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+006  hours   (1.153E+005 days)
    Half-Life from Model Lake :  3.02E+007  hours   (1.258E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00298         9.29         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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