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Search term: MF = 'C_{19}H_{15}ClN_{4}O'
ChemSpider 2D Image | N-(4-Chlorophenyl)-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide | C19H15ClN4O

N-(4-Chlorophenyl)-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC19H15ClN4O
  • Average mass350.802 Da
  • Monoisotopic mass350.093445 Da
  • ChemSpider ID1846113

More details:

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

1H-Pyrazole-4-carboxamide, N-(4-chlorophenyl)-1-(2-cyanoethyl)-3-phenyl- [ACD/Index Name]
N-(4-Chlorophenyl)-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-1-(2-cyanoéthyl)-3-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-1-(2-cyanethyl)-3-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-CHLOROPHENYL)-1-(2-CYANOETHYL)-3-PHENYLPYRAZOLE-4-CARBOXAMIDE

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

ZINC03355980 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.24
ACD/KOC (pH 5.5): 1675.87
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.22
ACD/KOC (pH 7.4): 1675.79
Polar Surface Area: 71 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 276.5±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-010 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):  5.754
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0434
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8182
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  1.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1833 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2689
      Log Koc:  3.430 

 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 = 1.790 (BCF = 61.73)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+012  hours   (8.159E+010 days)
    Half-Life from Model Lake : 2.136E+013  hours   (8.901E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.09e-005       14.1         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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