ChemSpider 2D Image | 2-({[(1-Methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C14H16N4O2S2

2-({[(1-Methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC14H16N4O2S2
  • Average mass336.432 Da
  • Monoisotopic mass336.071472 Da
  • ChemSpider ID698388

More details:

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

2-({[(1-Methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-({[(1-Methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-({2-[(1-Méthyl-1H-imidazol-2-yl)sulfanyl]acétyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxamide, 5,6-dihydro-2-[[2-[(1-methyl-1H-imidazol-2-yl)thio]acetyl]amino]- [ACD/Index Name]
2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
2-[2-(1-methylimidazol-2-ylthio)acetylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxamide
309726-64-5 [RN]

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

A2224/0093683 [DBID]
BAS 02052702 [DBID]
ZINC00303697 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.774
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.18
ACD/KOC (pH 5.5): 253.55
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 301.49
Polar Surface Area: 144 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 212.2±7.0 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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  131.7
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1293.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.966E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1170
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0609
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9077
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  1.36E+004 
   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 = 209.9747 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  305.1
      Log Koc:  2.484 

 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 = 0.882 (BCF = 7.613)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+013  hours   (9.058E+011 days)
    Half-Life from Model Lake : 2.371E+014  hours   (9.881E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       4.65e-005       1.22         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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