ChemSpider 2D Image | 8-Chloro-11-{1-[1-(3-pyridinyl)ethyl]-4-piperidinylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine | C26H26ClN3

8-Chloro-11-{1-[1-(3-pyridinyl)ethyl]-4-piperidinylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

  • Molecular FormulaC26H26ClN3
  • Average mass415.958 Da
  • Monoisotopic mass415.181519 Da
  • ChemSpider ID8495159

More details:

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

5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[1-(3-pyridinyl)ethyl]-4-piperidinylidene]- [ACD/Index Name]
8-Chlor-11-{1-[1-(3-pyridinyl)ethyl]-4-piperidinyliden}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin [German] [ACD/IUPAC Name]
8-Chloro-11-{1-[1-(3-pyridinyl)ethyl]-4-piperidinylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
8-Chloro-11-{1-[1-(3-pyridinyl)éthyl]-4-pipéridinylidène}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 105.51
ACD/KOC (pH 5.5): 285.96
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4119.03
ACD/KOC (pH 7.4): 11163.48
Polar Surface Area: 29 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 338.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-011  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.9032
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48224 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0380
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6307
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0833
 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):  1.11E-006 Pa (8.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  2.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.1191 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.172E+008
      Log Koc:  8.069 

 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 = 3.474 (BCF = 2977)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.854E+011  hours   (7.726E+009 days)
    Half-Life from Model Lake : 2.023E+012  hours   (8.428E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       1.26e-006       0.0253       1000       
   Water     2.13            4.32e+003    1000       
   Soil      72.8            8.64e+003    1000       
   Sediment  25.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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