ChemSpider 2D Image | 4-Chloro-N-(2-methoxydibenzo[b,d]furan-3-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide | C19H13ClF3N3O3

4-Chloro-N-(2-methoxydibenzo[b,d]furan-3-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC19H13ClF3N3O3
  • Average mass423.773 Da
  • Monoisotopic mass423.059753 Da
  • ChemSpider ID4318398

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

1H-Pyrazole-3-carboxamide, 4-chloro-N-(2-methoxy-3-dibenzofuranyl)-1-methyl-5-(trifluoromethyl)- [ACD/Index Name]
4-Chlor-N-(2-methoxydibenzo[b,d]furan-3-yl)-1-methyl-5-(trifluormethyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-methoxydibenzo[b,d]furan-3-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Chloro-N-(2-méthoxydibenzo[b,d]furan-3-yl)-1-méthyl-5-(trifluorométhyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-methoxybenzo[3,4-b]benzo[d]furan-3-yl)carboxamide
4-Chloro-1-methyl-5-trifluoromethyl-1H-pyrazole-3-carboxylic acid (2-methoxy-dibenzofuran-3-yl)-amide
4-chloro-N-(2-methoxydibenzofuran-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
512825-02-4 [RN]
AC1NOV7S
AGN-PC-0LNE8B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923328 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 504.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1581.30
    ACD/KOC (pH 5.5): 6783.48
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1581.16
    ACD/KOC (pH 7.4): 6782.88
    Polar Surface Area: 69 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 276.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.006937
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -11.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3169
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5098
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  1.6E+004 
   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 =  60.0232 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 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    :  2.107E+004
      Log Koc:  4.324 

 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 = 3.255 (BCF = 1800)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+010  hours   (9.676E+008 days)
    Half-Life from Model Lake : 2.533E+011  hours   (1.056E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       6.12e-005       4.28         1000       
   Water     2.66            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.84e+003 hr

    Click to predict properties on the Chemicalize site


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