ChemSpider 2D Image | 2,6-Di-tert-butylisonicotinic acid | C14H21NO2

2,6-Di-tert-butylisonicotinic acid

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID3924222

More details:

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

2,6-Bis(2-methyl-2-propanyl)isonicotinic acid [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)isonicotinsäure [German] [ACD/IUPAC Name]
2,6-Di-tert-butylisonicotinic acid
4-Pyridinecarboxylic acid, 2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
Acide 2,6-bis(2-méthyl-2-propanyl)isonicotinique [French] [ACD/IUPAC Name]
191478-92-9 [RN]
2,6-Bis(tert-butyl)-4-carboxypyridine
2,6-Bis(tert-butyl)isonicotinic acid
2,6-bis(tert-butyl)isonicotinicacid
2,6-bis(tert-butyl)pyridine-4-carboxylic acid
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 354.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 168.0±27.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 5.93
    ACD/KOC (pH 5.5): 28.80
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 4.96
    Polar Surface Area: 50 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 228.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  4.049
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-010  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2899
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.1903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.2445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4060
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0136 E-12 cm3/molecule-sec
      Half-Life =     5.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  738
      Log Koc:  2.868 

 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: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.212E+006  hours   (9.218E+004 days)
    Half-Life from Model Lake : 2.413E+007  hours   (1.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00179         127          1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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