ChemSpider 2D Image | 2,6-DI-T-BUTYLPYRIDINE | C13H21N

2,6-DI-T-BUTYLPYRIDINE

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID61785

More details:



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

2,6-Bis(2-methyl-2-propanyl)pyridin [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)pyridine [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)pyridine [French] [ACD/IUPAC Name]
2,6-Di(tert-butyl)pyridine
2,6-DI-T-BUTYLPYRIDINE
2,6-di-tert-butylpyridine
209-557-6 [EINECS]
Pyridine, 2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,6-(t-C4H9)2-pyridine
2,6-Bis(1,1-dimethylethyl)pyridine
More...

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

219584_ALDRICH [DBID]
NSC175805 [DBID]
ZINC01716337 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 194.93
ACD/KOC (pH 5.5): 900.45
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1141.93
ACD/KOC (pH 7.4): 5275.06
Polar Surface Area: 13 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 216.0±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) =  4.62
    Log Kow (Exper. database match) =  4.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0509  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.2 deg C
    BP  (exp database):  100-101 @ 23 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.11
       log Kow used: 4.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-005  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.081E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (exp database)
  Log Kaw used:  -2.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1340
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1380  (months      )
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0450
 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):  6.48 Pa (0.0486 mm Hg)
  Log Koa (Koawin est  ): 6.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-007 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-005 
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7996 E-12 cm3/molecule-sec
      Half-Life =     3.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1681
      Log Koc:  3.226 

 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 = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.39  hours
    Half-Life from Model Lake :      316.6  hours   (13.19 days)

 Removal In Wastewater Treatment:
    Total removal:              38.07  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.14  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            91.7         1000       
   Water     10.9            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  4.6             1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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