ChemSpider 2D Image | Boc-Ser(Me)-OH | C9H17NO5

Boc-Ser(Me)-OH

  • Molecular FormulaC9H17NO5
  • Average mass219.235 Da
  • Monoisotopic mass219.110672 Da
  • ChemSpider ID5379366
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxypropanoic acid
Boc-Ser(Me)-OH
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl- [ACD/Index Name]
MFCD00153314 [MDL number]
N-(tert-butoxycarbonyl)-O-methyl-L-serine
O-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serin [German] [ACD/IUPAC Name]
O-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serine [ACD/IUPAC Name]
O-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-(Tert-butoxycarbonylamino)-3-methoxy-propanoic acid
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00504633 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.0±6.0 kJ/mol
Flash Point: 169.0±26.5 °C
Index of Refraction: 1.461
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 190.8±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.000804 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):  5.55e+004
       log Kow used: 0.22 (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 :   4.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.953E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -10.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2671
   Biowin6 (MITI Non-Linear Model):   0.1750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0268
 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):  0.107 Pa (0.000804 mm Hg)
  Log Koa (Koawin est  ): 10.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-005 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7530 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00162 (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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+009  hours   (7.702E+007 days)
    Half-Life from Model Lake : 2.016E+010  hours   (8.402E+008 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       1.1e-005        5.16         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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