ChemSpider 2D Image | [1-(2-Thienyl)ethylidene]malononitrile | C9H6N2S

[1-(2-Thienyl)ethylidene]malononitrile

  • Molecular FormulaC9H6N2S
  • Average mass174.222 Da
  • Monoisotopic mass174.025162 Da
  • ChemSpider ID231614

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

[1-(2-Thienyl)ethyliden]malononitril [German] [ACD/IUPAC Name]
[1-(2-Thienyl)ethylidene]malononitrile [ACD/IUPAC Name]
[1-(2-Thiényl)éthylidène]malononitrile [French] [ACD/IUPAC Name]
10432-44-7 [RN]
2-(1-(Thiophen-2-yl)ethylidene)malononitrile
2-(1-THIOPHEN-2-YL-ETHYLIDENE)-MALONONITRILE
MFCD00184599 [MDL number]
Propanedinitrile, 2-[1-(2-thienyl)ethylidene]- [ACD/Index Name]
(2-thienylethylidene)methane-1,1-dicarbonitrile
[1-(Thiophen-2-yl)ethylidene]propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_001815 [DBID]
NSC98302 [DBID]
ZINC00170313 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 296.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 133.0±23.2 °C
    Index of Refraction: 1.589
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 60.31
    ACD/KOC (pH 5.5): 654.62
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.31
    ACD/KOC (pH 7.4): 654.62
    Polar Surface Area: 76 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 142.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000222 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):  241.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17010 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2786
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.0296 Pa (0.000222 mm Hg)
  Log Koa (Koawin est  ): 8.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00365 
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9117 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.034125 E-17 cm3/molecule-sec
      Half-Life =    33.582 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  956.1
      Log Koc:  2.980 

 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 = 1.213 (BCF = 16.32)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.605E+004  hours   (2752 days)
    Half-Life from Model Lake : 7.207E+005  hours   (3.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0867          21           1000       
   Water     17              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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