ChemSpider 2D Image | 3-Chloro-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide | C18H13ClFN3OS

3-Chloro-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide

  • Molecular FormulaC18H13ClFN3OS
  • Average mass373.832 Da
  • Monoisotopic mass373.045197 Da
  • ChemSpider ID3339688

More details:

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

3-Chlor-N-[2-(4-fluorphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide [ACD/IUPAC Name]
3-Chloro-N-[2-(4-fluorophényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
3-chloro-n-(2-(4-fluorophenyl)-2,6-dihydro-4h-thieno[3,4-c]pyrazol-3-yl)benzamide
3-chloro-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzamide
3-chloro-N-[2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]benzamide
3-chloro-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
450342-86-6 [RN]

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

ZINC03008106 [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: 478.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.4±28.7 °C
    Index of Refraction: 1.709
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3020.85
    ACD/KOC (pH 5.5): 10781.21
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3020.93
    ACD/KOC (pH 7.4): 10781.50
    Polar Surface Area: 72 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 252.5±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  1.871
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2127
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 19.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  4.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3481 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.327E+004
      Log Koc:  4.123 

 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 = 2.343 (BCF = 220.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.93E+013  hours   (4.137E+012 days)
    Half-Life from Model Lake : 1.083E+015  hours   (4.514E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.15e-008       5.2          1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

    Click to predict properties on the Chemicalize site


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