ChemSpider 2D Image | N1-phenyl-2-[2-(tert-butyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]hydrazine-1-carboxamide | C18H19F3N6O

N1-phenyl-2-[2-(tert-butyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]hydrazine-1-carboxamide

  • Molecular FormulaC18H19F3N6O
  • Average mass392.378 Da
  • Monoisotopic mass392.157257 Da
  • ChemSpider ID2100317

More details:

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

2-[2-(2-Methyl-2-propanyl)-5-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
2-[2-(2-Methyl-2-propanyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
2-[2-(2-Méthyl-2-propanyl)-5-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-phenyl- [ACD/Index Name]
N1-phenyl-2-[2-(tert-butyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]hydrazine-1-carboxamide

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

ZINC04362586 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 98.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.91
ACD/KOC (pH 5.5): 1824.05
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 203.17
ACD/KOC (pH 7.4): 1465.26
Polar Surface Area: 83 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 285.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  3.539
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -15.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0155
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6290  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1867
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2698 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8435
      Log Koc:  3.926 

 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 = 1.991 (BCF = 97.88)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.516E+013  hours   (2.715E+012 days)
    Half-Life from Model Lake : 7.108E+014  hours   (2.962E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.87e-009       2.46         1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

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