ChemSpider 2D Image | Ethyl 2-aminoisonicotinate | C8H10N2O2

Ethyl 2-aminoisonicotinate

  • Molecular FormulaC8H10N2O2
  • Average mass166.177 Da
  • Monoisotopic mass166.074234 Da
  • ChemSpider ID5378569

More details:

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

13362-30-6 [RN]
2-Aminoisonicotinate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-isonicotinic acid ethyl ester
4-Pyridinecarboxylic acid, 2-amino-, ethyl ester [ACD/Index Name]
Ethyl 2-aminoisonicotinate [ACD/IUPAC Name]
Ethyl 2-Aminopyridine-4-carboxylate
Ethyl-2-aminoisonicotinat [German] [ACD/IUPAC Name]
[13362-30-6] [RN]
112332-97-5 [RN]
1H,3H-Difuro[3,4-b:3',4'-e]pyrazine-1,3,5,7-tetrone [ACD/Index Name] [ACD/IUPAC Name]
More...

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

MFCD03791260 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H61280
      36/37/38 Alfa Aesar H61280
      H315-H319-H335 Alfa Aesar H61280
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61280
      Warning Alfa Aesar H61280

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.6±22.3 °C
Index of Refraction: 1.559
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 65.40
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.27
Polar Surface Area: 65 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 139.3±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00383 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):  5473
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3271e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.994E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4543
   Biowin2 (Non-Linear Model)     :   0.7655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.3313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0313
 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):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2783 E-12 cm3/molecule-sec
      Half-Life =     1.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.7
      Log Koc:  1.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.263 (BCF = 1.834)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.543E+007  hours   (1.476E+006 days)
    Half-Life from Model Lake : 3.866E+008  hours   (1.611E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000262        40.9         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


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