ChemSpider 2D Image | 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid | C15H19NO3S

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

  • Molecular FormulaC15H19NO3S
  • Average mass293.381 Da
  • Monoisotopic mass293.108551 Da
  • ChemSpider ID1869792

More details:

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

2-[(Cyclohexylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-[(Cyclohexylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid [ACD/IUPAC Name]
2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(cyclohexylcarbonyl)amino]-5,6-dihydro- [ACD/Index Name]
790263-42-2 [RN]
Acide 2-[(cyclohexylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylique [French] [ACD/IUPAC Name]
2-(cyclohexylcarbonylamino)-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxy lic acid
MFCD06357357 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 191.57
ACD/KOC (pH 5.5): 762.97
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 16.28
Polar Surface Area: 95 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 216.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  1.765
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1042
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3904
 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):  4.25E-006 Pa (3.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  2.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3217 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.8
      Log Koc:  2.423 

 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: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+010  hours   (4.775E+008 days)
    Half-Life from Model Lake :  1.25E+011  hours   (5.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.36e-005       2.97         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

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