ChemSpider 2D Image | 2-Amino-5-(3-bromo-4-methoxybenzylidene)-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile | C20H15BrN4O

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

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID869660

More details:

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

2-Amino-5-(3-brom-4-methoxybenzyliden)-4,6-dimethyl-5H-cyclopenta[b]pyridin-3,7-dicarbonitril [German] [ACD/IUPAC Name]
2-Amino-5-(3-bromo-4-methoxybenzylidene)-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [ACD/IUPAC Name]
2-Amino-5-(3-bromo-4-méthoxybenzylidène)-4,6-diméthyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3,7-dicarbonitrile, 2-amino-5-[(3-bromo-4-methoxyphenyl)methylene]-4,6-dimethyl- [ACD/Index Name]

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

CBMicro_003655 [DBID]
ChemDiv1_010114 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4940.73
ACD/KOC (pH 5.5): 15332.20
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4940.89
ACD/KOC (pH 7.4): 15332.69
Polar Surface Area: 96 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 265.2±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  0.0703
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.473 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 :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8556
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4866
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 20.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  5.47E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8188 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 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    :  1.218E+005
      Log Koc:  5.086 

 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 = 3.203 (BCF = 1597)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.159E+013  hours   (3.816E+012 days)
    Half-Life from Model Lake : 9.992E+014  hours   (4.163E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       2.23e-008       0.0596       1000       
   Water     2.78            4.32e+003    1000       
   Soil      81.5            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.65e+003 hr

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