ChemSpider 2D Image | 1-[(4-Chloro-3-methylphenoxy)methyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide | C19H24ClN3O2

1-[(4-Chloro-3-methylphenoxy)methyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC19H24ClN3O2
  • Average mass361.866 Da
  • Monoisotopic mass361.155701 Da
  • ChemSpider ID4050026

More details:

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

1-[(4-Chlor-3-methylphenoxy)methyl]-N-(4-methylcyclohexyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-[(4-Chloro-3-methylphenoxy)methyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-[(4-Chloro-3-méthylphénoxy)méthyl]-N-(4-méthylcyclohexyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-methylcyclohexyl)- [ACD/Index Name]
{1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl}-N-(4-methylcyclohexyl)carboxamide
1-(4-Chloro-3-methyl-phenoxymethyl)-1H-pyrazole-3-carboxylic acid (4-methyl-cyclohexyl)-amide
1-(4-CHLORO-3-METHYLPHENOXYMETHYL)-N-(4-METHYLCYCLOHEXYL)PYRAZOLE-3-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.1±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 775.73
ACD/KOC (pH 5.5): 4074.33
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 775.73
ACD/KOC (pH 7.4): 4074.34
Polar Surface Area: 56 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 284.4±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.03059
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.7976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0057  (months      )
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2597
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3296 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2389
      Log Koc:  3.378 

 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 = 4.020 (BCF = 1.046e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+009  hours   (7.645E+007 days)
    Half-Life from Model Lake : 2.002E+010  hours   (8.34E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00014         3.16         1000       
   Water     2.12            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.5            1.3e+004     0          
     Persistence Time: 5.42e+003 hr

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