ChemSpider 2D Image | 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine | C27H26ClN3O

8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

  • Molecular FormulaC27H26ClN3O
  • Average mass443.968 Da
  • Monoisotopic mass443.176453 Da
  • ChemSpider ID2596500

More details:

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

1-[4-(8-Chlor-3-methyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yliden)-1-piperidinyl]-2-(4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-[4-(8-Chloro-3-methyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-2-(4-pyridinyl)ethanone [ACD/IUPAC Name]
1-[4-(8-Chloro-3-méthyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidène)-1-pipéridinyl]-2-(4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Ethanone, 1-[4-(8-chloro-5,6-dihydro-3-methyl-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-2-(4-pyridinyl)- [ACD/Index Name]
1-[4-(8-chloro-3-methyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidin-1-yl]-2-(pyridin-4-yl)ethanone
1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE
8-chloro-3-methyl-11-[1-(pyridin-4-ylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
SCH-56580
  • Miscellaneous

    • Chemical Class:

      A benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5<element>H</element>-benzo[5,6]cyclohepta[1,2-<ital>b</ital>]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene gro up at position 11. ChEBI CHEBI:47664
      A benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. ChEBI CHEBI:47664

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.6±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2523.32
ACD/KOC (pH 5.5): 7731.51
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5104.22
ACD/KOC (pH 7.4): 15639.42
Polar Surface Area: 46 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 350.9±3.0 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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.06375
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18045 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.991E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -15.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4734
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5156
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9280
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 20.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  1.82E+008 
   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 = 146.2324 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 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    :  7.05E+007
      Log Koc:  7.848 

 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 = 3.445 (BCF = 2784)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+014  hours   (6.498E+012 days)
    Half-Life from Model Lake : 1.701E+015  hours   (7.089E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       6.22e-008       0.0254       1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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