Found 249 results

Search term: MF = 'C_{23}H_{20}F_{3}N_{5}O'
ChemSpider 2D Image | N-Methyl-5-(4-methylphenyl)-N-[2-(2-pyridinyl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | C23H20F3N5O

N-Methyl-5-(4-methylphenyl)-N-[2-(2-pyridinyl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC23H20F3N5O
  • Average mass439.433 Da
  • Monoisotopic mass439.161987 Da
  • ChemSpider ID948577

More details:

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

N-Methyl-5-(4-methylphenyl)-N-[2-(2-pyridinyl)ethyl]-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-Methyl-5-(4-methylphenyl)-N-[2-(2-pyridinyl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-Méthyl-5-(4-méthylphényl)-N-[2-(2-pyridinyl)éthyl]-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, N-methyl-5-(4-methylphenyl)-N-[2-(2-pyridinyl)ethyl]-7-(trifluoromethyl)- [ACD/Index Name]
5-p-Tolyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid methyl-(2-pyridin-2-yl-ethyl)-amide
N-methyl[5-(4-methylphenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl)]-N-(2-(2-pyridyl)ethyl)carboxamide
N-METHYL-5-(4-METHYLPHENYL)-N-(2-PYRIDIN-2-YLETHYL)-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
N-methyl-5-(4-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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

A2174/0091316 [DBID]
BAS 01059077 [DBID]
EU-0005327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 70.29
ACD/KOC (pH 5.5): 653.74
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.25
ACD/KOC (pH 7.4): 960.31
Polar Surface Area: 63 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 333.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-012  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  21.55
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -16.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1828
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3322
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5922
 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):  1.29E-007 Pa (9.68E-010 mm Hg)
  Log Koa (Koawin est  ): 19.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  1.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9601 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.22E+005
      Log Koc:  5.346 

 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 = 2.191 (BCF = 155.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.528E+014  hours   (2.72E+013 days)
    Half-Life from Model Lake : 7.122E+015  hours   (2.967E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.76e-009       16.1         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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