ChemSpider 2D Image | N-(4-Butylphenyl)-2-chloronicotinamide | C16H17ClN2O

N-(4-Butylphenyl)-2-chloronicotinamide

  • Molecular FormulaC16H17ClN2O
  • Average mass288.772 Da
  • Monoisotopic mass288.102936 Da
  • ChemSpider ID1377940

More details:

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

3-Pyridinecarboxamide, N-(4-butylphenyl)-2-chloro- [ACD/Index Name]
N-(4-Butylphenyl)-2-chlornicotinamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-2-chloronicotinamide [ACD/IUPAC Name]
N-(4-Butylphényl)-2-chloronicotinamide [French] [ACD/IUPAC Name]
72633-59-1 [RN]
MFCD01327760 [MDL number]
N-(4-butylphenyl)(2-chloro(3-pyridyl))carboxamide
N-(4-Butyl-phenyl)-2-chloro-nicotinamide
N-(4-butylphenyl)-2-chloropyridine-3-carboxamide

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

AK-968/11368559 [DBID]
EU-0077821 [DBID]
ZINC02080116 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.3±26.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 275.33
    ACD/KOC (pH 5.5): 1941.10
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.24
    ACD/KOC (pH 7.4): 1940.46
    Polar Surface Area: 42 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 239.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  3.868
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.824E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.5906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6281
 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):  6.92E-005 Pa (5.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2425 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6390
      Log Koc:  3.806 

 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 = 2.516 (BCF = 328)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+006  hours   (2.148E+005 days)
    Half-Life from Model Lake : 5.624E+007  hours   (2.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00428         13.3         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.85            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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