ChemSpider 2D Image | N,N-Dibutyl-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxamide | C24H28ClN3O

N,N-Dibutyl-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC24H28ClN3O
  • Average mass409.952 Da
  • Monoisotopic mass409.192078 Da
  • ChemSpider ID1731261

More details:

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

1H-Pyrazole-4-carboxamide, N,N-dibutyl-3-(4-chlorophenyl)-1-phenyl- [ACD/Index Name]
N,N-Dibutyl-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N,N-Dibutyl-3-(4-chlorophényl)-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N,N-Dibutyl-3-(4-chlorphenyl)-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]

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

ZINC03183151 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±27.3 °C
Index of Refraction: 1.582
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11021.45
ACD/KOC (pH 5.5): 27228.47
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11021.45
ACD/KOC (pH 7.4): 27228.47
Polar Surface Area: 38 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 364.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  0.02368
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -12.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0048
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5088
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 18.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  5.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8072 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.315E+005
      Log Koc:  5.726 

 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 = 3.853 (BCF = 7130)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+011  hours   (5.965E+009 days)
    Half-Life from Model Lake : 1.562E+012  hours   (6.508E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       3.49e-005       5.86         1000       
   Water     3.58            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  46.2            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement