ChemSpider 2D Image | Ethyl [5,7-dimethyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate | C19H18F3N3O2

Ethyl [5,7-dimethyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID925340

More details:

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

[5,7-Diméthyl-3-phényl-2-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-6-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl [5,7-dimethyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate [ACD/IUPAC Name]
Ethyl-[5,7-dimethyl-3-phenyl-2-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-acetic acid, 5,7-dimethyl-3-phenyl-2-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
(5,7-Dimethyl-3-phenyl-2-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-6-yl)-acetic acid ethyl ester
ethyl 2-[5,7-dimethyl-3-phenyl-2-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidin-6-yl]acetate

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

A3782/0160539 [DBID]
BAS 06632578 [DBID]
ChemDiv3_006168 [DBID]
ZINC00802029 [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: 3.84
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.63
ACD/KOC (pH 5.5): 2222.41
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.63
ACD/KOC (pH 7.4): 2222.41
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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-009  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.1739
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5138
   Biowin2 (Non-Linear Model)     :   0.3990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7899  (months      )
   Biowin4 (Primary Survey Model) :   3.0571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1699
 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):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8873 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.433E+004
      Log Koc:  4.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.254 (BCF = 1794)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+007  hours   (1.816E+006 days)
    Half-Life from Model Lake : 4.754E+008  hours   (1.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000309        7.36         1000       
   Water     5.64            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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