ChemSpider 2D Image | 2-(2-(Dimethylamino)Ethylamino)-Pyridine | C9H15N3

2-(2-(Dimethylamino)Ethylamino)-Pyridine

  • Molecular FormulaC9H15N3
  • Average mass165.236 Da
  • Monoisotopic mass165.126602 Da
  • ChemSpider ID81498

More details:

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

1,2-Ethanediamine, N1,N1-dimethyl-N2-2-pyridinyl- [ACD/Index Name]
2-(2-(Dimethylamino)Ethylamino)-Pyridine
23826-72-4 [RN]
245-898-7 [EINECS]
N,N-Dimethyl-N'-(2-pyridinyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(2-pyridinyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(2-pyridinyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(pyridin-2-yl)ethane-1,2-diamine
N1,N1-Dimethyl-N2-2-pyridinyl-1,2-ethanediamine
1,2-Ethanediamine, N, N-dimethyl-N'-2-pyridinyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

024Q9A52OA [DBID]
BRN 0132314 [DBID]
NCGC00013368 [DBID]
NCI60_002532 [DBID]
NCIStruc1_000247 [DBID]
NCIStruc2_000209 [DBID]
NSC 30154 [DBID]
NSC118987 [DBID]
NSC30154 [DBID]
NSC-30154 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1387.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 23826724; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 122.9±21.8 °C
Index of Refraction: 1.563
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 28 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 158.9±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0116  (Modified Grain method)
    Subcooled liquid VP: 0.0227 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):  1.439e+005
       log Kow used: 0.77 (estimated)
       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 :   3.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -9.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0753
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2301  (months      )
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0771
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3644
 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):  3.03 Pa (0.0227 mm Hg)
  Log Koa (Koawin est  ): 10.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-007 
       Octanol/air (Koa) model:  0.00982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-005 
       Mackay model           :  7.93E-005 
       Octanol/air (Koa) model:  0.44 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9923 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.4
      Log Koc:  2.427 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+008  hours   (8.711E+006 days)
    Half-Life from Model Lake : 2.281E+009  hours   (9.503E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.96e-005       2.62         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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