ChemSpider 2D Image | 2-(2-tert-Butoxycarbonylamino-ethylamino)-nicotinic acid | C13H19N3O4

2-(2-tert-Butoxycarbonylamino-ethylamino)-nicotinic acid

  • Molecular FormulaC13H19N3O4
  • Average mass281.308 Da
  • Monoisotopic mass281.137543 Da
  • ChemSpider ID2052263

More details:

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

2-({2-[(tert-Butoxycarbonyl)amino]ethyl}amino)nicotinic acid
2-(2-tert-Butoxycarbonylamino-ethylamino)-nicotinic acid
2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]pyridine-3-carboxylic acid
2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]amino}nicotinic acid [ACD/IUPAC Name]
2-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]amino}nicotinsäure [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]- [ACD/Index Name]
904815-14-1 [RN]
Acide 2-{[2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)éthyl]amino}nicotinique [French] [ACD/IUPAC Name]
2-((2-((tert-Butoxycarbonyl)amino)ethyl)amino)nicotinic acid
2-((2-[(tert-Butoxycarbonyl)amino]ethyl)amino)nicotinic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 497.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 254.7±27.3 °C
    Index of Refraction: 1.569
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.62
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 226.0±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  48.02
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  994.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.941E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2978
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0574  (months      )
   Biowin4 (Primary Survey Model) :   3.3627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2099
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6576
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 19.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  1.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0192 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58
      Log Koc:  1.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.811E-006  L/mol-sec
  Kb Half-Life at pH 8:    2238.680  years  
  Kb Half-Life at pH 7: 2.239E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+015  hours   (1.013E+014 days)
    Half-Life from Model Lake : 2.652E+016  hours   (1.105E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       2.64e-012       9.87         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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