ChemSpider 2D Image | 2-Cyclopropyl-5-(1,3-thiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine | C13H9F3N4S

2-Cyclopropyl-5-(1,3-thiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC13H9F3N4S
  • Average mass310.298 Da
  • Monoisotopic mass310.049988 Da
  • ChemSpider ID2101593

More details:

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

2-Cyclopropyl-5-(1,3-thiazol-2-yl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Cyclopropyl-5-(1,3-thiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Cyclopropyl-5-(1,3-thiazol-2-yl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 2-cyclopropyl-5-(2-thiazolyl)-7-(trifluoromethyl)- [ACD/Index Name]
2-[2-CYCLOPROPYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-5-YL]-1,3-THIAZOLE

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

Maybridge1_005431 [DBID]
ZINC00171355 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.78
ACD/KOC (pH 5.5): 1005.13
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.78
ACD/KOC (pH 7.4): 1005.13
Polar Surface Area: 71 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 181.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.64E-006 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):  6.018
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1341
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9256  (months      )
   Biowin4 (Primary Survey Model) :   3.0571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 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):  0.00102 Pa (7.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0961 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3659 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 2.230 (BCF = 169.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+008  hours   (1.149E+007 days)
    Half-Life from Model Lake : 3.008E+009  hours   (1.253E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.01e-005       17.9         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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