ChemSpider 2D Image | 2-Pyridylethylamine | C7H10N2

2-Pyridylethylamine

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID68424

More details:






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

2-(2-Aminoethyl)pyridine
2-(2-Pyridinyl)ethanamin [German] [ACD/IUPAC Name]
2-(2-Pyridinyl)ethanamine [ACD/IUPAC Name]
2-(2-Pyridinyl)éthanamine [French] [ACD/IUPAC Name]
2-(2-Pyridyl)ethylamine
2-(pyridin-2-yl)ethanamine
2-(β-Aminoethyl)pyridine
2-aminoethyl-pyridine
2-Pyridineethanamine [ACD/Index Name]
2-Pyridylethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A55306_ALDRICH [DBID]
Lilly 04432 [DBID]
MFCD00006367 [DBID]
MLS000028902 [DBID]
NSC 71989 [DBID]
NSC71989 [DBID]
SMR000059100 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 83) NIST Spectra mainlib_234719
    • Retention Index (Linear):

      1147 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 2706561; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      1768 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 2706561; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 100.6±0.0 °C
Index of Refraction: 1.541
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 119.2±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) =  0.02
    Log Kow (Exper. database match) =  0.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Modified Grain method)
    BP  (exp database):  131.5 @ 50 mm Hg deg C
    Subcooled liquid VP: 0.174 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):  1e+006
       log Kow used: 0.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (exp database)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.7896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.2768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1769
 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):  23.2 Pa (0.174 mm Hg)
  Log Koa (Koawin est  ): 7.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  6.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  0.000544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7522 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.5
      Log Koc:  2.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.47E+006  hours   (1.029E+005 days)
    Half-Life from Model Lake : 2.695E+007  hours   (1.123E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00361         7.61         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 979 hr




                    

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