ChemSpider 2D Image | 3,4,5-Triethoxy-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide | C24H26FN3O4S

3,4,5-Triethoxy-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide

  • Molecular FormulaC24H26FN3O4S
  • Average mass471.544 Da
  • Monoisotopic mass471.162811 Da
  • ChemSpider ID2619025

More details:

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

3,4,5-Triethoxy-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-[2-(4-fluorophényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]benzamide [French] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-[2-(4-fluorphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
3,4,5-triethoxy-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzamide
3,4,5-triethoxy-N-[2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]benzamide
3,4,5-triethoxy-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
450343-25-6 [RN]

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

ChemDiv1_014660 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.4±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 125.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 981.31
    ACD/KOC (pH 5.5): 4820.92
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 981.33
    ACD/KOC (pH 7.4): 4821.04
    Polar Surface Area: 100 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 356.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  0.2352
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -18.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3189
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1264
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0543
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 22.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.58E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7590 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.491E+004
      Log Koc:  4.929 

 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 = 2.605 (BCF = 402.5)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+017  hours   (7.139E+015 days)
    Half-Life from Model Lake : 1.869E+018  hours   (7.788E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.65e-009       1.67         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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