ChemSpider 2D Image | N-[2-(4-Fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide | C16H18FN3O3S

N-[2-(4-Fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide

  • Molecular FormulaC16H18FN3O3S
  • Average mass351.396 Da
  • Monoisotopic mass351.105286 Da
  • ChemSpider ID3742149

More details:

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

Butanamide, N-[2-(4-fluorophenyl)-2,6-dihydro-5,5-dioxido-4H-thieno[3,4-c]pyrazol-3-yl]-3-methyl- [ACD/Index Name]
N-[2-(4-Fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)-5,5-dioxydo-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-3-methylbutanamid [German] [ACD/IUPAC Name]
450336-72-8 [RN]
N-(2-(4-fluorophenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-methylbutanamide
N-[2-(4-fluorophenyl)-5,5-dioxo-2H,4H,6H-5λ6-thieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide
WAY-351285

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

ZINC03009225 [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: 617.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.08
    ACD/KOC (pH 5.5): 231.11
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.08
    ACD/KOC (pH 7.4): 231.11
    Polar Surface Area: 89 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 243.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  723
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -16.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0196
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9615  (months      )
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2682
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4272
 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):  7.08E-007 Pa (5.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24 
       Octanol/air (Koa) model:  5.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8321 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1140
      Log Koc:  3.057 

 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 = 0.134 (BCF = 1.36)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.622E+014  hours   (3.176E+013 days)
    Half-Life from Model Lake : 8.315E+015  hours   (3.464E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.75e-009       4.6          1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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