ChemSpider 2D Image | O-1269 | C22H22Cl3N3O

O-1269

  • Molecular FormulaC22H22Cl3N3O
  • Average mass450.789 Da
  • Monoisotopic mass449.082855 Da
  • ChemSpider ID8044099

More details:

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

1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl- [ACD/Index Name]
336615-64-6 [RN]
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Chlorophényl)-1-(2,4-dichlorophényl)-4-méthyl-N-pentyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-1-(2,4-dichlorphenyl)-4-methyl-N-pentyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
O-1269 [Wiki]
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid pentylamide
5-(4-CHLOROPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-N-PENTYLPYRAZOLE-3-CARBOXAMIDE
CHEMBL284710

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 121917.16
ACD/KOC (pH 5.5): 152118.94
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 121913.14
ACD/KOC (pH 7.4): 152113.92
Polar Surface Area: 47 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 344.7±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.27E-011 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):  0.0002716
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3589
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7524  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1868
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2717
 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):  7.03E-009 Pa (5.27E-011 mm Hg)
  Log Koa (Koawin est  ): 21.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  427 
       Octanol/air (Koa) model:  3.59E+008 
   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 =  52.1667 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.460 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    :  5.427E+005
      Log Koc:  5.735 

 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 = 3.597 (BCF = 3952)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.562E+011  hours   (3.984E+010 days)
    Half-Life from Model Lake : 1.043E+013  hours   (4.347E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       8.65e-005       4.92         1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.23e+003 hr

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