ChemSpider 2D Image | 5,7-Dimethyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide | C16H13F3N4O

5,7-Dimethyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID718201

More details:






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

5,7-Dimethyl-N-[2-(trifluormethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5,7-Dimethyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5,7-Diméthyl-N-[2-(trifluorométhyl)phényl]pyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, 5,7-dimethyl-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
(5,7-dimethyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-[2-(trifluoromethyl)phenyl]carboxamide
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (2-trifluoromethyl-phenyl)-amide
505090-17-5 [RN]
AC1LGIWJ
ADPBWRONXXWBJX-UHFFFAOYSA-N
AGN-PC-0JWKM1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211059 [DBID]
BAS 03610473 [DBID]
ZINC00339386 [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: 1.605
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.29
ACD/KOC (pH 5.5): 1111.13
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.13
ACD/KOC (pH 7.4): 1109.75
Polar Surface Area: 59 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 239.2±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-007 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):  6.772
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3875
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0479
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 15.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1816 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501
      Log Koc:  2.700 

 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 = 2.055 (BCF = 113.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+010  hours   (2.018E+009 days)
    Half-Life from Model Lake : 5.284E+011  hours   (2.202E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       3.41e-007       3.46         1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr




                    

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