ChemSpider 2D Image | BOC-HIS-OME | C12H19N3O4

BOC-HIS-OME

  • Molecular FormulaC12H19N3O4
  • Average mass269.297 Da
  • Monoisotopic mass269.137543 Da
  • ChemSpider ID5380198

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2488-14-4 [RN]
BOC-HIS-OME
L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinat [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-histidinate de méthyle [French] [ACD/IUPAC Name]
(R)-1-(Furan-2-yl)ethane-1,2-diol
(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(1H-imidazol-4-yl)propanoate
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(1H-imidazol-5-yl)propanoate
[2488-14-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02534423 [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: 482.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.4±27.3 °C
    Index of Refraction: 1.513
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.03
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 100.59
    Polar Surface Area: 93 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 225.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-007  (Modified Grain method)
    Subcooled liquid VP: 5.98E-006 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):  875.9
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7438
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1906
   Biowin6 (MITI Non-Linear Model):   0.1311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1231
 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):  0.000797 Pa (5.98E-006 mm Hg)
  Log Koa (Koawin est  ): 12.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5707 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.16
      Log Koc:  1.887 

 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 = 0.493 (BCF = 3.113)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+009  hours   (5.552E+007 days)
    Half-Life from Model Lake : 1.454E+010  hours   (6.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.37e-006       2.58         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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