ChemSpider 2D Image | 5-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | C24H25F3N4O3

5-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC24H25F3N4O3
  • Average mass474.475 Da
  • Monoisotopic mass474.187866 Da
  • ChemSpider ID12552383

More details:

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

5-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)-7-(trifluormethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-N-(3,4-diméthylphényl)-7-(trifluorométhyl)-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-7-(trifluoromethyl)- [ACD/Index Name]
[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroin-3-yl)]-N-(3,4-dimethylphenyl)carboxamide
5-(3,4-Dimethoxy-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (3,4-dimethyl-phenyl)-amide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 119.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1742.21
ACD/KOC (pH 5.5): 7270.55
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1742.35
ACD/KOC (pH 7.4): 7271.15
Polar Surface Area: 77 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 350.2±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 8.57E-011 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):  0.1413
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -14.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3508
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2718
 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):  1.14E-008 Pa (8.57E-011 mm Hg)
  Log Koa (Koawin est  ): 19.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  6.97E+006 
   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 = 134.4316 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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    :  6.926E+004
      Log Koc:  4.840 

 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 = 2.787 (BCF = 612.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.368E+013  hours   (1.82E+012 days)
    Half-Life from Model Lake : 4.765E+014  hours   (1.985E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       8.43e-007       1.91         1000       
   Water     3.54            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.62e+003 hr

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