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

8-Chloro-11-{1-[2-(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 ID9917313

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-[2-(3-pyridinyl)ethyl]-4-piperidinylidene]- [ACD/Index Name]
8-Chlor-11-{1-[2-(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-[2-(3-pyridinyl)ethyl]-4-piperidinylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
8-Chloro-11-{1-[2-(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: 589.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 23.02
ACD/KOC (pH 5.5): 63.38
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1559.45
ACD/KOC (pH 7.4): 4293.83
Polar Surface Area: 29 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 340.9±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.7816
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28775 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]:  2.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1656  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5512  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6276
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1326
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 18.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  2.88E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7843 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.281E+008
      Log Koc:  8.107 

 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 = 3.530 (BCF = 3391)
       log Kow used: 5.49 (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:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       1.88e-006       0.0253       1000       
   Water     2               4.32e+003    1000       
   Soil      71              8.64e+003    1000       
   Sediment  27              3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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