Found 682 results

Search term: MF = 'C_{12}H_{8}F_{3}N_{3}'
ChemSpider 2D Image | 6-[4-(Trifluoromethyl)phenyl]-1H-imidazo[1,2-b]pyrazole | C12H8F3N3

6-[4-(Trifluoromethyl)phenyl]-1H-imidazo[1,2-b]pyrazole

  • Molecular FormulaC12H8F3N3
  • Average mass251.207 Da
  • Monoisotopic mass251.067032 Da
  • ChemSpider ID13981847

More details:

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

130598-74-2 [RN]
1H-Imidazo[1,2-b]pyrazole, 6-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-[4-(Trifluormethyl)phenyl]-1H-imidazo[1,2-b]pyrazol [German] [ACD/IUPAC Name]
6-[4-(Trifluoromethyl)phenyl]-1H-imidazo[1,2-b]pyrazole [ACD/IUPAC Name]
6-[4-(Trifluorométhyl)phényl]-1H-imidazo[1,2-b]pyrazole [French] [ACD/IUPAC Name]
130598-75-3 [RN]
1H-Imidazo(1,2-b)pyrazole, 6-(4-(trifluoromethyl)phenyl)-
6-(4-(Trifluoromethyl)phenyl)-1H-imidazo(1,2-b)pyrazole
6-(4-(Trifluoromethyl)phenyl)-1H-imidazo[1,2-b]pyrazole
6-(4(Trifluoromethyl)phenyl)imidazo(1,2-b)pyrazole

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: 1.609
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 33 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 174.6±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):  339.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  31.03
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1080
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0774
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 9.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4181 E-12 cm3/molecule-sec
      Half-Life =     4.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 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 = 1.898 (BCF = 78.99)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+005  hours   (4885 days)
    Half-Life from Model Lake : 1.279E+006  hours   (5.329E+004 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       0.0371          106          1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.597           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement