ChemSpider 2D Image | 3-(4-Fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine | C16H11FN4S

3-(4-Fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC16H11FN4S
  • Average mass310.349 Da
  • Monoisotopic mass310.068848 Da
  • ChemSpider ID1216323

More details:

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

3-(4-Fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(4-Fluorophényl)-6-(2-thiényl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(4-fluorophenyl)-6-(2-thienyl)- [ACD/Index Name]
[3-(4-fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-yl]amine
3-(4-fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
3-(4-fluorophenyl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
865658-01-1 [RN]
MFCD03305698 [MDL number]

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

ZINC01386218 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 83.79
ACD/KOC (pH 5.5): 825.83
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.71
ACD/KOC (pH 7.4): 834.88
Polar Surface Area: 84 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 210.5±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  14.26
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4439
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9714  (months      )
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3008 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.527E+004
      Log Koc:  4.403 

 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 = 1.892 (BCF = 77.94)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.454E+010  hours   (3.523E+009 days)
    Half-Life from Model Lake : 9.223E+011  hours   (3.843E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.93e-006       1.18         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement