ChemSpider 2D Image | 1-[Cyclohexyl(methyl)amino]-1-oxo-2-propanyl 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate | C21H25ClFN3O3

1-[Cyclohexyl(methyl)amino]-1-oxo-2-propanyl 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC21H25ClFN3O3
  • Average mass421.893 Da
  • Monoisotopic mass421.156860 Da
  • ChemSpider ID10924068

More details:






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

1-[Cyclohexyl(methyl)amino]-1-oxo-2-propanyl 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
1-[Cyclohexyl(methyl)amino]-1-oxo-2-propanyl-5-chlor-1-(4-fluorphenyl)-3-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 5-chloro-1-(4-fluorophenyl)-3-methyl-, 2-(cyclohexylmethylamino)-1-methyl-2-oxoethyl ester [ACD/Index Name]
5-Chloro-1-(4-fluorophényl)-3-méthyl-1H-pyrazole-4-carboxylate de 1-[cyclohexyl(méthyl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1132.99
ACD/KOC (pH 5.5): 5343.36
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1132.99
ACD/KOC (pH 7.4): 5343.36
Polar Surface Area: 64 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 321.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.1407
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0067
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6013
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 18.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  4.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1884 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8409
      Log Koc:  3.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.088 (BCF = 1225)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+012  hours   (4.865E+010 days)
    Half-Life from Model Lake : 1.274E+013  hours   (5.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.2e-007        3.42         1000       
   Water     3.03            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 9.28e+003 hr




                    

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