ChemSpider 2D Image | 3-({4-[(2-Amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]phenoxy}methyl)benzoic acid | C27H20N4O3

3-({4-[(2-Amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]phenoxy}methyl)benzoic acid

  • Molecular FormulaC27H20N4O3
  • Average mass448.473 Da
  • Monoisotopic mass448.153534 Da
  • ChemSpider ID884804

  • Double-bond stereo - Double-bond stereo

More details:

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

3-({4-[(2-Amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]phenoxy}methyl)benzoic acid [ACD/IUPAC Name]
3-({4-[(E)-(2-Amino-3,7-dicyan-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-yliden)methyl]phenoxy}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({4-[(E)-(2-Amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]phenoxy}methyl)benzoic acid [ACD/IUPAC Name]
Acide 3-({4-[(E)-(2-amino-3,7-dicyano-4,6-diméthyl-5H-cyclopenta[b]pyridin-5-ylidène)méthyl]phénoxy}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]methyl]- [ACD/Index Name]
3-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
3-[[4-[(E)-(2-AMINO-3,7-DICYANO-4,6-DIMETHYLCYCLOPENTA[B]PYRIDIN-5-YLIDENE)METHYL]PHENOXY]METHYL]BENZOIC ACID
3-[4-(2-Amino-3,7-dicyano-4,6-dimethyl-[1]pyrindin-5-ylidenemethyl)-phenoxymethyl]-benzoic acid
340302-79-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 756.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.6±3.0 kJ/mol
    Flash Point: 411.2±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.79
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 1002.13
    ACD/KOC (pH 5.5): 1994.74
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 29.63
    ACD/KOC (pH 7.4): 58.98
    Polar Surface Area: 133 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 80.9±5.0 dyne/cm
    Molar Volume: 320.8±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-016  (Modified Grain method)
    Subcooled liquid VP: 3.11E-013 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):  0.00981
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -20.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1232
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0397
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3473
 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):  4.15E-011 Pa (3.11E-013 mm Hg)
  Log Koa (Koawin est  ): 26.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+004 
       Octanol/air (Koa) model:  6.71E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9510 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.596E+005
      Log Koc:  5.414 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+019  hours   (9.822E+017 days)
    Half-Life from Model Lake : 2.572E+020  hours   (1.071E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       3.85e-010       0.0593       1000       
   Water     1.51            4.32e+003    1000       
   Soil      64.8            8.64e+003    1000       
   Sediment  33.7            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

    Click to predict properties on the Chemicalize site


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