ChemSpider 2D Image | 5-Hexyl-2-methylpyridine | C12H19N

5-Hexyl-2-methylpyridine

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID455692

More details:

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

5-Hexyl-2-methylpyridin [German] [ACD/IUPAC Name]
5-Hexyl-2-methylpyridine [ACD/IUPAC Name]
5-Hexyl-2-méthylpyridine [French] [ACD/IUPAC Name]
710-40-7 [RN]
Pyridine, 5-hexyl-2-methyl- [ACD/Index Name]
5-Hexyl-2-methyl pyridine
5-Hexyl-2-methylpyridin

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1398 (estimated with error: 83) NIST Spectra mainlib_78072

    • Retention Index (Normal Alkane):

      1410 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 710407; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1837 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 710407; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) 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: 256.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 101.8±10.3 °C
Index of Refraction: 1.491
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 57.67
ACD/KOC (pH 5.5): 266.26
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 960.32
ACD/KOC (pH 7.4): 4434.19
Polar Surface Area: 13 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 197.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0119  (Modified Grain method)
    Subcooled liquid VP: 0.0197 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):  216.4
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-005  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -2.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3597
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4040
 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):  2.63 Pa (0.0197 mm Hg)
  Log Koa (Koawin est  ): 7.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  3.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-005 
       Mackay model           :  9.14E-005 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0169 E-12 cm3/molecule-sec
      Half-Life =     1.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1936
      Log Koc:  3.287 

 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 = 2.653 (BCF = 449.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.58  hours
    Half-Life from Model Lake :      281.7  hours   (11.74 days)

 Removal In Wastewater Treatment:
    Total removal:              48.99  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.10  percent
    Total to Air:                1.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            32           1000       
   Water     13.5            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  7.19            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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