ChemSpider 2D Image | [(2-Methyl-1H-indol-3-yl)methylene]malononitrile | C13H9N3

[(2-Methyl-1H-indol-3-yl)methylene]malononitrile

  • Molecular FormulaC13H9N3
  • Average mass207.231 Da
  • Monoisotopic mass207.079651 Da
  • ChemSpider ID630251

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

[(2-Methyl-1H-indol-3-yl)methylen]malononitril [German] [ACD/IUPAC Name]
[(2-Methyl-1H-indol-3-yl)methylene]malononitrile [ACD/IUPAC Name]
[(2-Méthyl-1H-indol-3-yl)méthylène]malononitrile [French] [ACD/IUPAC Name]
2-(2-Methyl-1H-indol-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[(2-methyl-1H-indol-3-yl)methylene]- [ACD/Index Name]
[(2-methyl-1H-indol-3-yl)methylidene]propanedinitrile
[(2-methylindol-3-yl)methylene]methane-1,1-dicarbonitrile
2-((2-methyl-1H-indol-3-yl)methylene)malononitrile
2-[(2-methyl-1H-indol-3-yl)methylene]malononitrile
2-[(2-methyl-1H-indol-3-yl)methylidene]propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00632207 [DBID]
ZINC00125425 [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: 433.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 141.1±12.5 °C
    Index of Refraction: 1.712
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 56.08
    ACD/KOC (pH 5.5): 621.49
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 56.08
    ACD/KOC (pH 7.4): 621.49
    Polar Surface Area: 63 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 162.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  102.6
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1416.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3176
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3194
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0091
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3606 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+004
      Log Koc:  4.026 

 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 = 1.399 (BCF = 25.05)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+008  hours   (1.41E+007 days)
    Half-Life from Model Lake : 3.693E+009  hours   (1.539E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       2.74e-005       1.27         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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