ChemSpider 2D Image | [2,5-Dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone | C22H23F3N8O

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

  • Molecular FormulaC22H23F3N8O
  • Average mass472.466 Da
  • Monoisotopic mass472.194702 Da
  • ChemSpider ID12557450

More details:

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-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]methanon [German] [ACD/IUPAC Name]
[2,5-Dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone [ACD/IUPAC Name]
[2,5-Diméthyl-7-(trifluorométhyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1,3,5-triméthyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [6,7-dihydro-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4(5H)-yl][7-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
(2,5-Dimethyl-7-trifluoromethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-[7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidin-2-yl]-methanone
2,5-dimethyl-7-(trifluoromethyl)(5H,6H,7H-pyrazolo[5,1-b]1,3-diazaperhydroin-4-yl) 7-(1,3,5-trimethylpyrazol-4-yl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) ketone
2-{[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]carbonyl}-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

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: 1.688
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.15
ACD/KOC (pH 5.5): 266.12
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.15
ACD/KOC (pH 7.4): 266.15
Polar Surface Area: 86 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 312.8±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.75  (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):  0.07121
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3764
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3633  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4291
 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  ): 20.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  6.08E+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 = 236.9372 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 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    :  1421
      Log Koc:  3.153 

 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 = 3.067 (BCF = 1167)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+014  hours   (6.923E+012 days)
    Half-Life from Model Lake : 1.812E+015  hours   (7.552E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       1.2e-007        1.08         1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

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