ChemSpider 2D Image | 2-{(E)-[(5-Iodo-2-furyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile | C13H9IN2OS

2-{(E)-[(5-Iodo-2-furyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

  • Molecular FormulaC13H9IN2OS
  • Average mass368.193 Da
  • Monoisotopic mass367.948029 Da
  • ChemSpider ID7892714

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(5-Iod-2-furyl)methylen]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-{(E)-[(5-Iodo-2-furyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
2-{(E)-[(5-Iodo-2-furyl)méthylène]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-{[(E)-(5-Iodo-2-furyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
4H-Cyclopenta[b]thiophene-3-carbonitrile, 5,6-dihydro-2-[[(1E)-(5-iodo-2-furanyl)methylene]amino]- [ACD/Index Name]
2-[(E)-(5-iodofuran-2-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
2-{[(E)-(5-iodofuran-2-yl)methylidene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
374086-34-7 [RN]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 557.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.2±30.1 °C
    Index of Refraction: 1.770
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 540.91
    ACD/KOC (pH 5.5): 3147.47
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 540.97
    ACD/KOC (pH 7.4): 3147.80
    Polar Surface Area: 78 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 196.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-007  (Modified Grain method)
    Subcooled liquid VP: 6.02E-006 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):  1.105
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6223 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1748
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.0543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 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):  0.000803 Pa (6.02E-006 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4481 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.094E+004
      Log Koc:  4.490 

 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 = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+004  hours   (773.6 days)
    Half-Life from Model Lake : 2.027E+005  hours   (8446 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.112           7.04         1000       
   Water     11.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  3.01            1.3e+004     0          
     Persistence Time: 2e+003 hr

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