ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | C22H17F3N4O3S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC22H17F3N4O3S
  • Average mass474.456 Da
  • Monoisotopic mass474.097351 Da
  • ChemSpider ID4410596

More details:

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

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-éthyl-2-thiényl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluoromethyl)- [ACD/Index Name]
5-(5-Ethyl-thiophen-2-yl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)[5-(5-ethyl(2-thienyl))-7-(trifluoromethyl)(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: 1.679
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 409.38
ACD/KOC (pH 5.5): 2578.45
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 408.94
ACD/KOC (pH 7.4): 2575.67
Polar Surface Area: 106 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 306.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1.271
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -15.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4287
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4913  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2900
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 18.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  6.59E+005 
   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 = 256.3007 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  1098
      Log Koc:  3.040 

 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 = 1.927 (BCF = 84.59)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+013  hours   (2.271E+012 days)
    Half-Life from Model Lake : 5.945E+014  hours   (2.477E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       5.75e-006       0.842        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.43e+003 hr

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