ChemSpider 2D Image | N-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide | C18H21N3O2

N-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID727909

More details:

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

Cyclohexanecarboxamide, N-[4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl]- [ACD/Index Name]
N-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{4-[(3-Méthyl-1H-pyrazol-1-yl)carbonyl]phényl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
511517-49-0 [RN]
AC1LH7HY
AGN-PC-0JWQHK
Cyclohexanecarboxylic acid [4-(3-methyl-pyrazole-1-carbonyl)-phenyl]-amide
cyclohexyl-N-{4-[(3-methylpyrazolyl)carbonyl]phenyl}carboxamide
MFCD03756792
More...

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

AN-329/41689976 [DBID]
BAS 06342518 [DBID]
MLS000049139 [DBID]
SMR000074467 [DBID]
ZINC00359019 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.82
    ACD/KOC (pH 5.5): 650.87
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.82
    ACD/KOC (pH 7.4): 650.87
    Polar Surface Area: 64 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 250.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  3.344
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8641
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8375 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.8
      Log Koc:  2.789 

 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 = 2.454 (BCF = 284.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+009  hours   (5.694E+007 days)
    Half-Life from Model Lake : 1.491E+010  hours   (6.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000189        2.12         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement