ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide | C23H21ClFN3O3S

1-(4-Chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide

  • Molecular FormulaC23H21ClFN3O3S
  • Average mass473.948 Da
  • Monoisotopic mass473.097626 Da
  • ChemSpider ID2801094

More details:

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

1-(4-Chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-[2-(4-fluorophényl)-5,5-dioxydo-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-[2-(4-fluorphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)-2,6-dihydro-5,5-dioxido-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
1-(4-chlorophenyl)-N-(2-(4-fluorophenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)cyclopentanecarboxamide

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

ChemDiv1_014762 [DBID]
EU-0095413 [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: 725.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.5±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 121.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.02
ACD/KOC (pH 5.5): 3177.12
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.02
ACD/KOC (pH 7.4): 3177.10
Polar Surface Area: 89 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 315.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-015  (Modified Grain method)
    Subcooled liquid VP: 4.16E-012 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):  0.6262
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.045E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -17.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4443
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2719  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4468
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7265
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 21.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  7.18E+008 
   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 =  56.2590 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.571E+005
      Log Koc:  5.196 

 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 = 2.207 (BCF = 161.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.529E+016  hours   (1.054E+015 days)
    Half-Life from Model Lake : 2.759E+017  hours   (1.15E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.74e-008       4.56         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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