ChemSpider 2D Image | N-(3-Chlorophenyl)-2-[(trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C16H12ClF3N2O2S

N-(3-Chlorophenyl)-2-[(trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC16H12ClF3N2O2S
  • Average mass388.792 Da
  • Monoisotopic mass388.026001 Da
  • ChemSpider ID3636919

More details:

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

4H-Cyclopenta[b]thiophene-3-carboxamide, N-(3-chlorophenyl)-5,6-dihydro-2-[(2,2,2-trifluoroacetyl)amino]- [ACD/Index Name]
N-(3-Chlorophényl)-2-[(2,2,2-trifluoroacétyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorophenyl)-2-[(trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-[(trifluoracetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-(2,2,2-Trifluoro-acetylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (3-chloro-phenyl)-amide
309951-94-8 [RN]
N-(3-chlorophenyl)-2-(2,2,2-trifluoroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

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

ChemDiv1_022246 [DBID]
ZINC04150915 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 460.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2705.48
    ACD/KOC (pH 5.5): 9962.13
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2632.46
    ACD/KOC (pH 7.4): 9693.24
    Polar Surface Area: 86 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 248.3±3.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  5.024
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -7.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2799
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4437
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 10.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  0.0186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5830 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8222
      Log Koc:  3.915 

 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 = 1.873 (BCF = 74.73)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+006  hours   (6.804E+004 days)
    Half-Life from Model Lake : 1.781E+007  hours   (7.422E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00685         0.601        1000       
   Water     7.97            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.556           3.89e+004    0          
     Persistence Time: 4.07e+003 hr

    Click to predict properties on the Chemicalize site


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