ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(6-methyl-2-pyridinyl)benzamide | C17H20N2O

4-(2-Methyl-2-propanyl)-N-(6-methyl-2-pyridinyl)benzamide

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID655083

More details:

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

4-(2-Methyl-2-propanyl)-N-(6-methyl-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(6-methyl-2-pyridinyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(6-méthyl-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-(6-methyl(2-pyridyl))carboxamide
4-tert-butyl-N-(6-methyl-2-pyridinyl)benzamide
4-tert-butyl-N-(6-methylpyridin-2-yl)benzamide
4-tert-Butyl-N-(6-methyl-pyridin-2-yl)-benzamide
MFCD00751626

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

ZINC00196360 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 336.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.4±26.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 397.27
    ACD/KOC (pH 5.5): 2514.58
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.25
    ACD/KOC (pH 7.4): 2546.15
    Polar Surface Area: 42 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 244.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 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):  2.531
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.2901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0508  (months      )
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1747
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7035
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7047 E-12 cm3/molecule-sec
      Half-Life =     0.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4196
      Log Koc:  3.623 

 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 = 2.787 (BCF = 612.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+008  hours   (8.764E+006 days)
    Half-Life from Model Lake : 2.295E+009  hours   (9.561E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       3.44e-005       24           1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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