ChemSpider 2D Image | 7-(Difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide | C22H16F2N4O3

7-(Difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC22H16F2N4O3
  • Average mass422.384 Da
  • Monoisotopic mass422.119049 Da
  • ChemSpider ID4419979

More details:

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

7-(Difluormethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
7-(Difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
7-(Difluorométhyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phénylpyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 7-(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl- [ACD/Index Name]
7-Difluoromethyl-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)[7-(difluoromethyl)-5-phenyl(8-hydropyrazolo[1,5-a]pyrimidin-3-yl)]carboxamide

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: 1.680
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.30
ACD/KOC (pH 5.5): 894.64
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.24
ACD/KOC (pH 7.4): 894.07
Polar Surface Area: 78 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 284.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  48.42
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1900
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1236
 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):  7.88E-009 Pa (5.91E-011 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  3.61E+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 = 254.4403 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  447.7
      Log Koc:  2.651 

 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 = 0.798 (BCF = 6.283)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.13E+013  hours   (3.388E+012 days)
    Half-Life from Model Lake : 8.869E+014  hours   (3.696E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.94e-006       0.848        1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement