ChemSpider 2D Image | 2-Hexylpyridine | C11H17N

2-Hexylpyridine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID63962

More details:

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

1129-69-7 [RN]
114710 [Beilstein]
214-454-4 [EINECS]
2-Hexylpyridin [German] [ACD/IUPAC Name]
2-Hexylpyridine [ACD/IUPAC Name]
2-Hexylpyridine [French] [ACD/IUPAC Name]
Pyridine, 2-hexyl- [ACD/Index Name]
T6NJ B6 [WLN]
[1129-69-7] [RN]
2-(n-Hexyl)pyridine
More...

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

AI3-24115 [DBID]
BRN 0114710 [DBID]
NSC3042 [DBID]
ZINC01666559 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 98.9±5.4 °C
Index of Refraction: 1.489
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 121.24
ACD/KOC (pH 5.5): 738.72
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.23
ACD/KOC (pH 7.4): 2706.79
Polar Surface Area: 13 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 181.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0422  (Modified Grain method)
    Subcooled liquid VP: 0.0487 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):  739.4
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-005  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.8135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.3649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6803
 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):  6.49 Pa (0.0487 mm Hg)
  Log Koa (Koawin est  ): 6.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-007 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-005 
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  9.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6235 E-12 cm3/molecule-sec
      Half-Life =     1.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 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 = 2.232 (BCF = 170.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.94  hours
    Half-Life from Model Lake :      281.1  hours   (11.71 days)

 Removal In Wastewater Treatment:
    Total removal:              24.03  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.70  percent
    Total to Air:                2.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            33.7         1000       
   Water     21.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.83            3.24e+003    0          
     Persistence Time: 466 hr

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