ChemSpider 2D Image | (5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone | C19H15F3N4O3

(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone

  • Molecular FormulaC19H15F3N4O3
  • Average mass404.343 Da
  • Monoisotopic mass404.109619 Da
  • ChemSpider ID564192

More details:

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

(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone
[5-(1,3-Benzodioxol-5-yl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-yl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[5-(1,3-Benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[5-(1,3-Benzodioxol-5-yl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-3-yl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidinyl- [ACD/Index Name]
[5-(1,3-BENZODIOXOL-5-YL)-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]-PYRROLIDIN-1-YLMETHANONE

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

BAS 01515936 [DBID]
MLS000077151 [DBID]
SMR000010605 [DBID]
ZINC00862903 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.60
ACD/KOC (pH 5.5): 237.15
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 237.15
Polar Surface Area: 69 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 251.1±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  93.35
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1208.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1755
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2578
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.2723 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.996 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.08
      Log Koc:  1.898 

 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 = 0.642 (BCF = 4.39)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+012  hours   (6.785E+010 days)
    Half-Life from Model Lake : 1.776E+013  hours   (7.402E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.07e-007       0.616        1000       
   Water     30.8            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.43e+003 hr

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