ChemSpider 2D Image | {[2,5-Dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}malononitrile | C15H12N4

{[2,5-Dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}malononitrile

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID2398520

More details:

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

{[2,5-Dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[2,5-Dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}malononitrile [ACD/IUPAC Name]
{[2,5-Diméthyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
{[2,5-Dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylene}malononitrile
2-(2,5-Dimethyl-1-pyridin-4-yl-1H-pyrrol-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylidene}propanedinitrile
2-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}malononitrile

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

BAS 03291671 [DBID]
ZINC04677780 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.0±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.58
ACD/KOC (pH 5.5): 568.45
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.76
ACD/KOC (pH 7.4): 570.49
Polar Surface Area: 65 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 224.4±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  68.56
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31480 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 :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1981
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1219  (months      )
   Biowin4 (Primary Survey Model) :   3.2033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2135
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1829
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 16.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  2.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4966 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)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.971E+004
      Log Koc:  4.776 

 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 = 1.358 (BCF = 22.79)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.885E+012  hours   (2.869E+011 days)
    Half-Life from Model Lake : 7.511E+013  hours   (3.129E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.48e-009       1.27         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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