ChemSpider 2D Image | N-[1-(4-Chlorobenzyl)-1H-pyrazol-3-yl]cyclohexanecarboxamide | C17H20ClN3O

N-[1-(4-Chlorobenzyl)-1H-pyrazol-3-yl]cyclohexanecarboxamide

  • Molecular FormulaC17H20ClN3O
  • Average mass317.813 Da
  • Monoisotopic mass317.129486 Da
  • ChemSpider ID1031028

More details:

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

Cyclohexanecarboxamide, N-[1-[(4-chlorophenyl)methyl]-1H-pyrazol-3-yl]- [ACD/Index Name]
N-[1-(4-Chlorbenzyl)-1H-pyrazol-3-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-pyrazol-3-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-pyrazol-3-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid [1-(4-chloro-benzyl)-1H-pyrazol-3-yl]-amide
MFCD03758435
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
N-{1-[(4-CHLOROPHENYL)METHYL]-1H-PYRAZOL-3-YL}CYCLOHEXANECARBOXAMIDE
N-{1-[(4-CHLOROPHENYL)METHYL]PYRAZOL-3-YL}CYCLOHEXANECARBOXAMIDE
N-{1-[(4-chlorophenyl)methyl]pyrazol-3-yl}cyclohexylcarboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±25.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.24
    ACD/KOC (pH 5.5): 4593.47
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 917.29
    ACD/KOC (pH 7.4): 4593.69
    Polar Surface Area: 47 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 247.5±7.0 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):  479.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.91E-008 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):  1.918
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-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:  -9.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6240
   Biowin2 (Non-Linear Model)     :   0.3039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2360  (months      )
   Biowin4 (Primary Survey Model) :   3.4293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0041
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2746
 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):  1.19E-005 Pa (8.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3352 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5774
      Log Koc:  3.761 

 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 = 2.638 (BCF = 434.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+008  hours   (4.433E+006 days)
    Half-Life from Model Lake : 1.161E+009  hours   (4.836E+007 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       0.000621        1.19         1000       
   Water     8.1             1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.37            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement