ChemSpider 2D Image | 2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile | C12H8N2O2S

2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

  • Molecular FormulaC12H8N2O2S
  • Average mass244.269 Da
  • Monoisotopic mass244.030655 Da
  • ChemSpider ID3787243

More details:

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

2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-5,6-dihydro- [ACD/Index Name]
2-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
2-(2,5-dioxopyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
438532-80-0 [RN]
MFCD02056542 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 496.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.9±28.7 °C
    Index of Refraction: 1.697
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.09
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 89.09
    Polar Surface Area: 89 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 79.1±5.0 dyne/cm
    Molar Volume: 160.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  885
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0476
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0222
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3254
 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):  1.18E-005 Pa (8.88E-008 mm Hg)
  Log Koa (Koawin est  ): 9.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0703 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.462 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.51
      Log Koc:  1.872 

 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 = 0.376 (BCF = 2.378)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.5E+006  hours   (3.125E+005 days)
    Half-Life from Model Lake : 8.182E+007  hours   (3.409E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0195          6.63         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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