ChemSpider 2D Image | 2-Boc-amino-4-pyridinecarboxylic acid | C11H14N2O4

2-Boc-amino-4-pyridinecarboxylic acid

  • Molecular FormulaC11H14N2O4
  • Average mass238.240 Da
  • Monoisotopic mass238.095352 Da
  • ChemSpider ID11296717

More details:

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

2-((tert-butoxycarbonyl)amino)isonicotinic acid
2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)isonicotinic acid [ACD/IUPAC Name]
2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)isonicotinsäure [German] [ACD/IUPAC Name]
2-Boc-amino-4-pyridinecarboxylic acid
365412-92-6 [RN]
4-Pyridinecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
Acide 2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)isonicotinique [French] [ACD/IUPAC Name]
[365412-92-6] [RN]
2-(tert-butoxycarbonyl)isonicotinic acid
2-(tert-butoxycarbonylamino)isonicotinic acid
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 203.4±24.6 °C
    Index of Refraction: 1.578
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.27
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 184.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-006  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  222.5
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.4246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3969
   Biowin6 (MITI Non-Linear Model):   0.2441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8835
 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):  0.00632 Pa (4.74E-005 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2301 E-12 cm3/molecule-sec
      Half-Life =     3.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.05
      Log Koc:  1.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.694E+011  hours   (2.789E+010 days)
    Half-Life from Model Lake : 7.303E+012  hours   (3.043E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.15e-008       79.5         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement