ChemSpider 2D Image | 2,6-Diethylpyridine | C9H13N

2,6-Diethylpyridine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID120503

More details:

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

2,6-Diethylpyridin [German] [ACD/IUPAC Name]
2,6-Diethylpyridine [ACD/IUPAC Name]
2,6-Diethyl-pyridine
2,6-Diéthylpyridine [French] [ACD/IUPAC Name]
935-28-4 [RN]
Pyridine, 2,6-diethyl- [ACD/Index Name]
[935-28-4] [RN]
2,6-(C2H5)2-pyridine
2,6-diethyl pyridine
2,6-Diethylpyridine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1099 (estimated with error: 83) NIST Spectra mainlib_114588, replib_109669
      1034 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 935284; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW-DMCS; Data type: Kovats RI; Authors: Shatts, V.D.; Avots, A.A.; Belikov, V.A., Retention indices of alkylpyridines, Zh. Anal. Khim., 32(4), 1977, 631-638, In original 797-806.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1533 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 935284; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 176.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 54.5±10.3 °C
Index of Refraction: 1.498
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 42.60
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.70
ACD/KOC (pH 7.4): 450.04
Polar Surface Area: 13 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 148.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.358  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6054
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3174.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -3.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.6468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7881
 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):  43.6 Pa (0.327 mm Hg)
  Log Koa (Koawin est  ): 6.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-008 
       Octanol/air (Koa) model:  3.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-006 
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  2.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4871 E-12 cm3/molecule-sec
      Half-Life =     2.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  323.2
      Log Koc:  2.510 

 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 = 1.519 (BCF = 33.01)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.03  hours   (1.085 days)
    Half-Life from Model Lake :      381.5  hours   (15.9 days)

 Removal In Wastewater Treatment:
    Total removal:               6.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.63  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             57.2         1000       
   Water     18.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.328           8.1e+003     0          
     Persistence Time: 967 hr

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