ChemSpider 2D Image | (5E)-2-Amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile | C20H13BrN4O2

(5E)-2-Amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile

  • Molecular FormulaC20H13BrN4O2
  • Average mass421.247 Da
  • Monoisotopic mass420.022186 Da
  • ChemSpider ID4779950

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-Amino-5-[(6-brom-1,3-benzodioxol-5-yl)methylen]-4,6-dimethyl-5H-cyclopenta[b]pyridin-3,7-dicarbonitril [German] [ACD/IUPAC Name]
(5E)-2-Amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [ACD/IUPAC Name]
(5E)-2-Amino-5-[(6-bromo-1,3-benzodioxol-5-yl)méthylène]-4,6-diméthyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3,7-dicarbonitrile, 2-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4,6-dimethyl-, (5E)- [ACD/Index Name]
(5E)-2-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile
(5E)-2-amino-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
2-Amino-5-(6-bromo-benzo[1,3]dioxol-5-ylmethylene)-4,6-dimethyl-5H-[1]pyrindine-3,7-dicarbonitrile
2-amino-5-[(6-bromo(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-4,6-dimethylcyclopenta[2,1-b]pyridine-3,7-dicarbonitrile
401590-25-8 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 638.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.8±31.5 °C
    Index of Refraction: 1.731
    Molar Refractivity: 100.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5995.99
    ACD/KOC (pH 5.5): 17610.70
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5996.38
    ACD/KOC (pH 7.4): 17611.84
    Polar Surface Area: 105 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 86.4±5.0 dyne/cm
    Molar Volume: 252.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.14E-010 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):  0.9723
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.71 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 :   1.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5011
   Biowin2 (Non-Linear Model)     :   0.6162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1443
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2844
 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):  9.52E-008 Pa (7.14E-010 mm Hg)
  Log Koa (Koawin est  ): 20.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  1.26E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3824 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 2.090 (BCF = 123.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.046E+015  hours   (2.519E+014 days)
    Half-Life from Model Lake : 6.595E+016  hours   (2.748E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       7.03e-010       0.0597       1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement