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ChemSpider 2D Image | 7-(Difluoromethyl)-N-(4-fluorobenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide | C16H13F3N4O

7-(Difluoromethyl)-N-(4-fluorobenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID845100

More details:

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

7-(Difluormethyl)-N-(4-fluorbenzyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
7-(Difluoromethyl)-N-(4-fluorobenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
7-(Difluorométhyl)-N-(4-fluorobenzyl)-5-méthylpyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 7-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-5-methyl- [ACD/Index Name]
7-(DIFLUOROMETHYL)-N-[(4-FLUOROPHENYL)METHYL]-5-METHYLPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
7-Difluoromethyl-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid 4-fluoro-benzylamide

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

ZINC00616773 [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: 1.616
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.39
ACD/KOC (pH 5.5): 491.32
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.34
ACD/KOC (pH 7.4): 490.76
Polar Surface Area: 59 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 234.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  34.1
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  564.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.722E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0432
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9244  (months      )
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0783
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6504
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 15.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6239 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2875
      Log Koc:  3.459 

 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 = 1.422 (BCF = 26.43)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+011  hours   (1.183E+010 days)
    Half-Life from Model Lake : 3.098E+012  hours   (1.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.83e-007       6.48         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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