[2,5-Dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

Molecular FormulaC₂₂H₂₃F₃N₈O
Average mass472.466 Da
Monoisotopic mass472.194702 Da
ChemSpider ID12557665

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Names and Synonyms

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

[2,5-Dimethyl-7-(trifluormethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanon [German] [ACD/IUPAC Name]

[2,5-Dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone [ACD/IUPAC Name]

[2,5-Diméthyl-7-(trifluorométhyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-éthyl-5-méthyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]méthanone [French] [ACD/IUPAC Name]

Methanone, [6,7-dihydro-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]

(2,5-Dimethyl-7-trifluoromethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-[7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidin-3-yl]-methanone

2,5-dimethyl-7-(trifluoromethyl)(5H,6H,7H-pyrazolo[5,1-b]1,3-diazaperhydroin-4-yl) 7-(1-ethyl-5-methylpyrazol-4-yl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) ketone

3-{[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]carbonyl}-7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.687
Molar Refractivity:	119.5±0.5 cm³
#H bond acceptors:	9
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	0.77
ACD/LogD (pH 5.5):	1.73
ACD/BCF (pH 5.5):	12.11
ACD/KOC (pH 5.5):	207.43
ACD/LogD (pH 7.4):	1.73
ACD/BCF (pH 7.4):	12.11
ACD/KOC (pH 7.4):	207.46
Polar Surface Area:	86 Å²
Polarizability:	47.4±0.5 10^-24cm³
Surface Tension:	50.6±7.0 dyne/cm
Molar Volume:	313.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-010 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):  0.2815
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -15.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 237.7665 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1696
      Log Koc:  3.229 

 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 = 2.529 (BCF = 338.1)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+014  hours   (5.758E+012 days)
    Half-Life from Model Lake : 1.507E+015  hours   (6.281E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.61e-007       1.08         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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[2,5-Dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

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