ChemSpider 2D Image | Ethyl 5-Boc-aminopyrazine-2-carboxylate | C12H17N3O4

Ethyl 5-Boc-aminopyrazine-2-carboxylate

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID13897900

More details:

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

177759-80-7 [RN]
2-Pyrazinecarboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester [ACD/Index Name]
5-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-2-pyrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-((tert-butoxycarbonyl)amino)pyrazine-2-carboxylate
Ethyl 5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-pyrazinecarboxylate [ACD/IUPAC Name]
Ethyl 5-Boc-aminopyrazine-2-carboxylate
Ethyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
TERT-BUTYL 5-(ETHOXYCARBONYL)PYRAZIN-2-YLCARBAMATE
5-tert-butoxycarbonylaminopyrazine-2-carboxylic acid ethyl ester
5-TERT-BUTOXYCARBONYLAMINO-PYRAZINE-2-CARBOXYLIC ACID ETHYL ESTER
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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: 1.2±0.1 g/cm3
Boiling Point: 350.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 166.0±27.9 °C
Index of Refraction: 1.539
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.91
ACD/KOC (pH 5.5): 357.62
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.91
ACD/KOC (pH 7.4): 357.55
Polar Surface Area: 90 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 219.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00029 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):  105.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2768.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3523
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1905
 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):  0.0387 Pa (0.00029 mm Hg)
  Log Koa (Koawin est  ): 13.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00617 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7901 E-12 cm3/molecule-sec
      Half-Life =     2.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.16
      Log Koc:  1.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.802E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.000  days   
  Kb Half-Life at pH 7:       5.777  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.332 (BCF = 21.49)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.039E+009  hours   (1.683E+008 days)
    Half-Life from Model Lake : 4.406E+010  hours   (1.836E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.91e-006       67.7         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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