ChemSpider 2D Image | N-tert-Butyl-6-chloro-4-o-tolyl-nicotin; amide | C17H19ClN2O

N-tert-Butyl-6-chloro-4-o-tolyl-nicotin; amide

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID13381307

More details:

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

342417-04-3 [RN]
3-Pyridinecarboxamide, 6-chloro-N-(1,1-dimethylethyl)-4-(2-methylphenyl)- [ACD/Index Name]
6-Chlor-4-(2-methylphenyl)-N-(2-methyl-2-propanyl)nicotinamid [German] [ACD/IUPAC Name]
6-Chloro-4-(2-methylphenyl)-N-(2-methyl-2-propanyl)nicotinamide [ACD/IUPAC Name]
6-Chloro-4-(2-méthylphényl)-N-(2-méthyl-2-propanyl)nicotinamide [French] [ACD/IUPAC Name]
N-(tert-butyl)-6-chloro-4-(o-tolyl)nicotinamide
N-tert-Butyl-6-chloro-4-(2-methylphenyl)nicotinamide
N-tert-Butyl-6-chloro-4-o-tolyl-nicotin; amide
amide [Wiki]
DS-19185
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 429.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.5±28.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 335.99
    ACD/KOC (pH 5.5): 2238.45
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 335.99
    ACD/KOC (pH 7.4): 2238.45
    Polar Surface Area: 42 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 266.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  2.355
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.328E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3473
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7681  (months      )
   Biowin4 (Primary Survey Model) :   3.2102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0103
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7544 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.145E+004
      Log Koc:  4.498 

 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 = 2.637 (BCF = 433.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+007  hours   (7.195E+005 days)
    Half-Life from Model Lake : 1.884E+008  hours   (7.849E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00158         26.3         1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.32            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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