ChemSpider 2D Image | 4-{[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]carbonyl}-1(2H)-pyridinolate | C25H23ClN3O2

4-{[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]carbonyl}-1(2H)-pyridinolate

  • Molecular FormulaC25H23ClN3O2
  • Average mass432.923 Da
  • Monoisotopic mass432.148438 Da
  • ChemSpider ID156592

  • Charge - Charge

More details:

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

4-{[4-(8-Chlor-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yliden)-1-piperidinyl]carbonyl}-1(2H)-pyridinolat [German] [ACD/IUPAC Name]
4-{[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]carbonyl}-1(2H)-pyridinolate [ACD/IUPAC Name]
4-{[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidène)-1-pipéridinyl]carbonyl}-1(2H)-pyridinolate [French] [ACD/IUPAC Name]
Methanone, [4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](1,2-dihydro-1-hydroxy-4-pyridinyl)-, ion(1-) [ACD/Index Name]
133330-43-5 [RN]
Sch 44643

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

Density:
Boiling Point: 670.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 542.67
ACD/KOC (pH 5.5): 3115.05
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 567.07
ACD/KOC (pH 7.4): 3255.08
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  0.06567
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  515.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -18.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5235
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4244
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1298
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 21.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  2.25E+009 
   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 = 257.6705 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.887 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1069.964966 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.542 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    :  2.202E+007
      Log Koc:  7.343 

 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 = 2.318 (BCF = 207.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.494E+016  hours   (2.289E+015 days)
    Half-Life from Model Lake : 5.993E+017  hours   (2.497E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       5.98e-006       0.0251       1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.45            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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