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Search term: 133330-60-6 (Found by approved synonym)
ChemSpider 2D Image | 4,8-DICHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-ONE | C14H9Cl2NO

4,8-DICHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-ONE

  • Molecular FormulaC14H9Cl2NO
  • Average mass278.133 Da
  • Monoisotopic mass277.006134 Da
  • ChemSpider ID8715912

More details:

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

11H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-one, 4,8-dichloro-5,6-dihydro- [ACD/Index Name]
133330-60-6 [RN]
4,8-Dichlor-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-on [German] [ACD/IUPAC Name]
4,8-DICHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-ONE
4,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one [ACD/IUPAC Name]
4,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one [French] [ACD/IUPAC Name]
4,8-dichloro-5,6-dihydrobenzo[4,5]cyclohepta[1,2-b]pyridin-11-one
MFCD09951834

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

U665LG9V5L [DBID]
UNII:U665LG9V5L [DBID]
UNII-U665LG9V5L [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 466.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.1±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 612.16
    ACD/KOC (pH 5.5): 3439.02
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 612.19
    ACD/KOC (pH 7.4): 3439.19
    Polar Surface Area: 30 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 197.4±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  0.1408
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -7.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2119
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   2.9377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0890
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4400
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6493 E-12 cm3/molecule-sec
      Half-Life =     1.893 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9614
      Log Koc:  3.983 

 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 = 2.028 (BCF = 106.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+006  hours   (5.432E+004 days)
    Half-Life from Model Lake : 1.422E+007  hours   (5.926E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00338         45.4         1000       
   Water     7.38            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.84            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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