ChemSpider 2D Image | (2-Thenylidene)malononitrile | C8H4N2S

(2-Thenylidene)malononitrile

  • Molecular FormulaC8H4N2S
  • Average mass160.196 Da
  • Monoisotopic mass160.009521 Da
  • ChemSpider ID31495

More details:

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

(2-Thenylidene)malononitrile
(2-Thienylmethylen)malononitril [German] [ACD/IUPAC Name]
(2-Thienylmethylene)malononitrile [ACD/IUPAC Name]
(2-Thiénylméthylène)malononitrile [French] [ACD/IUPAC Name]
2-(2-thienylmethylene)malononitrile|(2-THENYLIDENE)MALONONITRILE
2-(2-Thienylmethylene)propanedinitrile
2-(Thiophen-2-Yl)Malononitrile
2-(Thiophen-2-ylmethylene)malononitrile
28162-32-5 [RN]
MFCD00114006 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS142154 [DBID]
AIDS-142154 [DBID]
NSC 506471 [DBID]
NSC506471 [DBID]
NSC659144 [DBID]
ZINC00160875 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 308.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.5±23.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.91
    ACD/KOC (pH 5.5): 296.13
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.91
    ACD/KOC (pH 7.4): 296.13
    Polar Surface Area: 76 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 123.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00036 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):  823
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32774 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 :   7.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2853
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  0.048 Pa (0.00036 mm Hg)
  Log Koa (Koawin est  ): 8.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  7.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00225 
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.00558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1843 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.5
      Log Koc:  2.753 

 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 = 0.791 (BCF = 6.185)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.933E+004  hours   (4139 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.516E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0688          22.9         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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