ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide | C21H15ClF4N4O3

N-(1,3-Benzodioxol-5-yl)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC21H15ClF4N4O3
  • Average mass482.815 Da
  • Monoisotopic mass482.076874 Da
  • ChemSpider ID4780577

More details:






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

N-(1,3-Benzodioxol-5-yl)-3-chlor-5-(4-fluorphenyl)-7-(trifluormethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3-chloro-5-(4-fluorophényl)-7-(trifluorométhyl)-1,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-1,3-benzodioxol-5-yl-3-chloro-5-(4-fluorophenyl)-1,5,6,7-tetrahydro-7-(trifluoromethyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 19.93
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 34.68
ACD/KOC (pH 7.4): 262.17
Polar Surface Area: 75 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 289.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  7.841
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4464 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4087
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8035
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0307
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  4.95E+003 
   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 = 241.0396 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.485300 E-17 cm3/molecule-sec
      Half-Life =     0.209 Days (at 7E11 mol/cm3)
      Half-Life =      5.014 Hrs
   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    :  5.517E+004
      Log Koc:  4.742 

 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 = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.033E+012  hours   (1.68E+011 days)
    Half-Life from Model Lake :   4.4E+013  hours   (1.833E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.47e-006       0.878        1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr




                    

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