ChemSpider 2D Image | 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one 1-Oxide | C14H10ClNO2

8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one 1-Oxide

  • Molecular FormulaC14H10ClNO2
  • Average mass259.688 Da
  • Monoisotopic mass259.040009 Da
  • ChemSpider ID8929122

More details:

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

11H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-one, 8-chloro-5,6-dihydro-, 1-oxide [ACD/Index Name]
1-Oxyde de 8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one [French] [ACD/IUPAC Name]
8-Chlor-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-on-1-oxid [German] [ACD/IUPAC Name]
8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one 1-Oxide [ACD/IUPAC Name]
133330-59-3 [RN]
8-chloro-1-oxido-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-1-ium-11-one
8-Chloro-1-oxo-5,6-dihydro-11H-1λ5-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one
8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one N1-oxide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 279.9±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 69.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.95
    ACD/KOC (pH 5.5): 263.97
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.95
    ACD/KOC (pH 7.4): 263.97
    Polar Surface Area: 43 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 187.1±7.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  37.51
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5735
   Biowin2 (Non-Linear Model)     :   0.0815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0626
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3191
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9197 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5833
      Log Koc:  3.766 

 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 = 0.931 (BCF = 8.524)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.155E+006  hours   (4.812E+004 days)
    Half-Life from Model Lake :  1.26E+007  hours   (5.25E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0084          3.58         1000       
   Water     12.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.46            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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