ChemSpider 2D Image | 2-[(Benzoylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid | C16H14N2O3S2

2-[(Benzoylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

  • Molecular FormulaC16H14N2O3S2
  • Average mass346.424 Da
  • Monoisotopic mass346.044586 Da
  • ChemSpider ID660709

More details:

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

2-[(Benzoylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-[(Benzoylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid [ACD/IUPAC Name]
2-{[(phenylformamido)methanethioyl]amino}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[(benzoylamino)thioxomethyl]amino]-5,6-dihydro- [ACD/Index Name]
Acide 2-[(benzoylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylique [French] [ACD/IUPAC Name]
2-(3-benzoylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
2-(3-Benzoyl-thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
2-(benzoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
2-{[(benzoylamino)carbonothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
2-{[(benzoylamino)carbothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40606655 [DBID]
BAS 02287589 [DBID]
BIM-0015856.P001 [DBID]
CBMicro_015795 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.753
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 111.33
    ACD/KOC (pH 5.5): 523.61
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 2.25
    ACD/KOC (pH 7.4): 10.60
    Polar Surface Area: 139 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 229.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  0.704
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4172
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6567
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  6.01E+005 
   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 = 208.3948 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  47.32
      Log Koc:  1.675 

 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: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+012  hours   (1.041E+011 days)
    Half-Life from Model Lake : 2.727E+013  hours   (1.136E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.72e-005       1.23         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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