ChemSpider 2D Image | Ethyl 5-(4-isopropylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate | C19H18F3N3O2

Ethyl 5-(4-isopropylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID863628

More details:

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

5-(4-Isopropylphényl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(4-isopropylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(4-isopropylphenyl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5-[4-(1-methylethyl)phenyl]-7-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
5-(4-Isopropyl-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester
ethyl 5-[4-(methylethyl)phenyl]-7-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylate
ethyl 5-[4-(propan-2-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

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

AK-968/41923215 [DBID]
ZINC00653125 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1433.39
ACD/KOC (pH 5.5): 6323.01
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1433.39
ACD/KOC (pH 7.4): 6323.01
Polar Surface Area: 56 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 288.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.6E-007 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):  0.1404
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9176  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1413
 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):  0.000101 Pa (7.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9031 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+004
      Log Koc:  4.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.338 (BCF = 2176)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+007  hours   (4.646E+005 days)
    Half-Life from Model Lake : 1.216E+008  hours   (5.068E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000888        25.9         1000       
   Water     5.17            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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