ChemSpider 2D Image | 2-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile | C17H15N3

2-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile

  • Molecular FormulaC17H15N3
  • Average mass261.321 Da
  • Monoisotopic mass261.126587 Da
  • ChemSpider ID693759

More details:

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

{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}malononitrile [ACD/IUPAC Name]
{[2,5-Diméthyl-1-(4-méthylphényl)-1H-pyrrol-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylidene}propanedinitrile
{[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylene}methane-1,1-dicarbonitrile
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile
2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}malononitrile
325741-25-1 [RN]

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

AG-690/11741749 [DBID]
BAS 00688274 [DBID]
MLS000561299 [DBID]
SMR000175857 [DBID]
ZINC00295184 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 436.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.5±28.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1089.56
    ACD/KOC (pH 5.5): 5195.94
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1089.56
    ACD/KOC (pH 7.4): 5195.94
    Polar Surface Area: 53 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 251.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    Subcooled liquid VP: 7.28E-007 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):  1.91
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.138 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 :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.195E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4011
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2324  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2497
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8299
 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):  9.71E-005 Pa (7.28E-007 mm Hg)
  Log Koa (Koawin est  ): 15.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6326 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.671E+004
      Log Koc:  4.985 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.376E+009  hours   (3.49E+008 days)
    Half-Life from Model Lake : 9.137E+010  hours   (3.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.23e-006       1.27         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement