ChemSpider 2D Image | Ethyl (6-amino-2-pyridinyl)acetate | C9H12N2O2

Ethyl (6-amino-2-pyridinyl)acetate

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID10803685

More details:






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

(6-Amino-2-pyridinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
2-pyridineacetic acid, 6-amino-, ethyl ester [ACD/Index Name]
71469-82-4 [RN]
Ethyl (6-amino-2-pyridinyl)acetate [ACD/IUPAC Name]
Ethyl (6-aminopyridin-2-yl)acetate
ethyl 2-(6-aminopyridin-2-yl)acetate
Ethyl-(6-amino-2-pyridinyl)acetat [German] [ACD/IUPAC Name]
MFCD09757476 [MDL number]
(2S)-2-[[5,6-Dihydro-2-[1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide;GDC-0326
[71469-82-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-14937]
    • Safety:

      20/21/22 Novochemy [NC-14937]
      20/21/36/37/39 Novochemy [NC-14937]
      GHS07; GHS09 Novochemy [NC-14937]
      H332; H403 Novochemy [NC-14937]
      Harmful/Irritant/Keep Cold SynQuest 4H58-1-609
      P309+P311; P211; P242 Novochemy [NC-14937]
      Warning Novochemy [NC-14937]
      Xn Novochemy [NC-14937]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 298.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.4±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 27.10
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 83.48
Polar Surface Area: 65 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 154.3±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000454  (Modified Grain method)
    Subcooled liquid VP: 0.00173 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):  6210
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2857e+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 :   8.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -9.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5023
   Biowin2 (Non-Linear Model)     :   0.8265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.2258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9095
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8325 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.93
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.154 (BCF = 1.424)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.044E+007  hours   (3.769E+006 days)
    Half-Life from Model Lake : 9.867E+008  hours   (4.111E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00011         7.16         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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