ChemSpider 2D Image | 6-(2-Thienyl)-1H-imidazo[1,2-b]pyrazole | C9H7N3S

6-(2-Thienyl)-1H-imidazo[1,2-b]pyrazole

  • Molecular FormulaC9H7N3S
  • Average mass189.237 Da
  • Monoisotopic mass189.036072 Da
  • ChemSpider ID13981840

More details:

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

130598-89-9 [RN]
1H-Imidazo[1,2-b]pyrazole, 6-(2-thienyl)- [ACD/Index Name]
6-(2-Thienyl)-1H-imidazo[1,2-b]pyrazol [German] [ACD/IUPAC Name]
6-(2-Thienyl)-1H-imidazo[1,2-b]pyrazole [ACD/IUPAC Name]
6-(2-Thiényl)-1H-imidazo[1,2-b]pyrazole [French] [ACD/IUPAC Name]
6-(thiophen-2-yl)-1H-imidazo[1,2-b]pyrazole
F2198-0037
MFCD00890586
SCHEMBL8684135

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

    Density: 1.5±0.0 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.802
    Molar Refractivity: 54.2±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    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: 61 Å2
    Polarizability: 21.5±0.0 10-24cm3
    Surface Tension: 65.8±0.0 dyne/cm
    Molar Volume: 126.6±0.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  624.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.815E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2015
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 9.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2931 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130
      Log Koc:  2.114 

 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 = 1.018 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+006  hours   (6.775E+004 days)
    Half-Life from Model Lake : 1.774E+007  hours   (7.391E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00917         14           1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.0962          3.24e+003    0          
     Persistence Time: 729 hr

    Click to predict properties on the Chemicalize site


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