ChemSpider 2D Image | N-(2,5-Dichlorophenyl)-5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C20H13Cl2FN4O

N-(2,5-Dichlorophenyl)-5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC20H13Cl2FN4O
  • Average mass415.248 Da
  • Monoisotopic mass414.045044 Da
  • ChemSpider ID1026494

More details:

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

N-(2,5-Dichlorophenyl)-5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(2,5-Dichlorophényl)-5-(4-fluorophényl)-7-méthylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
N-(2,5-Dichlorphenyl)-5-(4-fluorphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-7-methyl- [ACD/Index Name]
313387-81-4 [RN]

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

AK-968/11565226 [DBID]
ZINC00994232 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2363.88
    ACD/KOC (pH 5.5): 9045.40
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2349.49
    ACD/KOC (pH 7.4): 8990.33
    Polar Surface Area: 59 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 283.2±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.0703
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.669E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3602
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7670
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 19.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  1.11E+007 
   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 =  40.2649 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 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    :  6956
      Log Koc:  3.842 

 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 = 3.397 (BCF = 2496)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+013  hours   (4.399E+011 days)
    Half-Life from Model Lake : 1.152E+014  hours   (4.799E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       1.53e-006       6.37         1000       
   Water     2.31            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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