ChemSpider 2D Image | N-[2-(4-Fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide | C19H16FN3OS

N-[2-(4-Fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide

  • Molecular FormulaC19H16FN3OS
  • Average mass353.413 Da
  • Monoisotopic mass353.099823 Da
  • ChemSpider ID3402834

More details:

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

Benzeneacetamide, N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
N-[2-(4-Fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-2-phénylacétamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-phenylacetamid [German] [ACD/IUPAC Name]
450343-29-0 [RN]
N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
N-[2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide

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

ZINC03008147 [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: 595.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 454.57
    ACD/KOC (pH 5.5): 2779.10
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 454.60
    ACD/KOC (pH 7.4): 2779.30
    Polar Surface Area: 72 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 259.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  7.159
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -15.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1622
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9042  (months      )
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2884
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5089
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 19.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  2.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3155 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.622E+004
      Log Koc:  4.559 

 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 = 1.930 (BCF = 85.06)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+014  hours   (7.338E+012 days)
    Half-Life from Model Lake : 1.921E+015  hours   (8.005E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.18e-008       4.73         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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