ChemSpider 2D Image | 2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid | C15H13NO3S

2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID630457

More details:

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

2-(Benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-(Benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid [ACD/IUPAC Name]
2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
2-Benzamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
307341-55-5 [RN]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-(benzoylamino)-5,6-dihydro- [ACD/Index Name]
Acide 2-(benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylique [French] [ACD/IUPAC Name]
2-(phenylcarbonylamino)-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylic cid
2-Benzoylamino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
MFCD01121930 [MDL number]

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

BAS 00679355 [DBID]
Enamine_001690 [DBID]
MLS000026912 [DBID]
SMR000122834 [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: 396.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 193.8±27.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 249.69
    ACD/KOC (pH 5.5): 1081.07
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 4.81
    ACD/KOC (pH 7.4): 20.83
    Polar Surface Area: 95 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 199.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  7.137
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9699 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2352
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0888
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 16.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  4.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6980 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.2
      Log Koc:  2.034 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+011  hours   (4.344E+009 days)
    Half-Life from Model Lake : 1.137E+012  hours   (4.739E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       4.8e-006        3.53         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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