ChemSpider 2D Image | (5Z)-2-Amino-4,6-dimethyl-5-(4-methylbenzylidene)-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile | C20H16N4

(5Z)-2-Amino-4,6-dimethyl-5-(4-methylbenzylidene)-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID961852

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-Amino-4,6-dimethyl-5-(4-methylbenzyliden)-5H-cyclopenta[b]pyridin-3,7-dicarbonitril [German] [ACD/IUPAC Name]
(5Z)-2-Amino-4,6-dimethyl-5-(4-methylbenzylidene)-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [ACD/IUPAC Name]
(5Z)-2-Amino-4,6-diméthyl-5-(4-méthylbenzylidène)-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3,7-dicarbonitrile, 2-amino-4,6-dimethyl-5-[(4-methylphenyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-amino-4,6-dimethyl-5-[(4-methylphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
1164474-20-7 [RN]
2-Amino-4,6-dimethyl-5-(4-methyl-benzylidene)-5H-[1]pyrindine-3,7-dicarbonitrile
2-Amino-4,6-dimethyl-5-[1-p-tolyl-meth-(Z)-ylidene]-5H-[1]pyrindine-3,7-dicarbonitrile

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

BAS 02012014 [DBID]
MLS000529381 [DBID]
SMR000121856 [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: 559.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3834.53
    ACD/KOC (pH 5.5): 12787.81
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3835.10
    ACD/KOC (pH 7.4): 12789.72
    Polar Surface Area: 86 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 246.4±5.0 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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  0.6086
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.442E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -13.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9339
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8453  (months      )
   Biowin4 (Primary Survey Model) :   3.0025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1427
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0790
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 18.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  4.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1163 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   454.895996 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.628 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.676E+005
      Log Koc:  5.224 

 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 = 2.877 (BCF = 753.4)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+012  hours   (7.139E+010 days)
    Half-Life from Model Lake : 1.869E+013  hours   (7.787E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.33e-007       0.0596       1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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