ChemSpider 2D Image | N-Benzyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | C23H19F3N4O3

N-Benzyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC23H19F3N4O3
  • Average mass456.417 Da
  • Monoisotopic mass456.140930 Da
  • ChemSpider ID946343

More details:






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

N-Benzyl-5-(3,4-dimethoxyphenyl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-Benzyl-5-(3,4-diméthoxyphényl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-(3,4-dimethoxyphenyl)-N-(phenylmethyl)-7-(trifluoromethyl)- [ACD/Index Name]
5-(3,4-Dimethoxy-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid benzylamide

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

BAS 00923888 [DBID]
EU-0093592 [DBID]
ZINC00844990 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 392.27
ACD/KOC (pH 5.5): 2500.85
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 392.17
ACD/KOC (pH 7.4): 2500.27
Polar Surface Area: 78 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 335.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.4956
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -16.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.4613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0492
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2784
 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):  7.52E-009 Pa (5.64E-011 mm Hg)
  Log Koa (Koawin est  ): 20.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  399 
       Octanol/air (Koa) model:  4.12E+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 =  46.9841 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 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    :  3.094E+004
      Log Koc:  4.491 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.018E+014  hours   (3.341E+013 days)
    Half-Life from Model Lake : 8.747E+015  hours   (3.645E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       7.4e-008        5.46         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

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