ChemSpider 2D Image | BOC-SER-OME | C9H17NO5

BOC-SER-OME

  • Molecular FormulaC9H17NO5
  • Average mass219.235 Da
  • Monoisotopic mass219.110672 Da
  • ChemSpider ID5382145
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2766-43-0 [RN]
Boc-L-serine methyl ester
BOC-SER-OME
Boc-Ser-OMe; Boc-L-serine methyl ester
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-(tert-butoxycarbonyl)-L-serinate
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serinat [German] [ACD/IUPAC Name]
MFCD00191869 [MDL number]
N-(tert-Butoxycarbonyl)-L-serine Methyl Ester
More...

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

410489_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02556975 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.4±6.0 kJ/mol
Flash Point: 168.1±25.1 °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: 0.80
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.35
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.32
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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000507  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.884e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8338e+005 mg/L

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

 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]:  7.763E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -10.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8717
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.7052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3483
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1282 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00243 (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 :  4.629E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (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       1.09e-005       19.6         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

Click to predict properties on the Chemicalize site






Advertisement