ChemSpider 2D Image | 4-Benzoyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide | C22H16N2O2S

4-Benzoyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide

  • Molecular FormulaC22H16N2O2S
  • Average mass372.440 Da
  • Monoisotopic mass372.093262 Da
  • ChemSpider ID1750472

More details:

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

4-Benzoyl-N-(3-cyan-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Benzoyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide [ACD/IUPAC Name]
4-Benzoyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-benzoyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)- [ACD/Index Name]
313662-40-7 [RN]
4-benzoyl-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}benzamide
MFCD01534487

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

ZINC03224978 [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: 526.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2814.47
    ACD/KOC (pH 5.5): 10248.81
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2814.27
    ACD/KOC (pH 7.4): 10248.08
    Polar Surface Area: 98 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 272.5±5.0 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-013  (Modified Grain method)
    Subcooled liquid VP: 9.38E-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):  2.757
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.224 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.835E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2223
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2391  (months      )
   Biowin4 (Primary Survey Model) :   3.4333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1244
 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):  1.25E-008 Pa (9.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  73.3 
   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 = 114.5775 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   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    :  1.426E+004
      Log Koc:  4.154 

 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 = 1.120 (BCF = 13.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.891E+009  hours   (2.038E+008 days)
    Half-Life from Model Lake : 5.336E+010  hours   (2.223E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0124          1.4          1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.827           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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