ChemSpider 2D Image | Ethyl 7-(difluoromethyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate | C16H17F2N5O2

Ethyl 7-(difluoromethyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

  • Molecular FormulaC16H17F2N5O2
  • Average mass349.335 Da
  • Monoisotopic mass349.135040 Da
  • ChemSpider ID3956815

More details:

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

7-(Difluorométhyl)-5-(1-éthyl-5-méthyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-(difluoromethyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-7-(difluormethyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 7-(difluoromethyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-, ethyl ester [ACD/Index Name]
7-Difluoromethyl-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester
ethyl 7-(difluoromethyl)-5-(1-ethyl-5-methylpyrazol-4-yl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.83
ACD/KOC (pH 5.5): 305.88
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.83
ACD/KOC (pH 7.4): 305.88
Polar Surface Area: 74 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 247.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  23.89
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  738.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2074
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2758
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  7.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4524 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  610.4
      Log Koc:  2.786 

 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 = 1.480 (BCF = 30.2)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+009  hours   (8.07E+007 days)
    Half-Life from Model Lake : 2.113E+010  hours   (8.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.39e-005       2.9          1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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