ChemSpider 2D Image | 8-Chloro-5,11-dihydro-10H-dibenzo[a,d][7]annulen-10-one | C15H11ClO

8-Chloro-5,11-dihydro-10H-dibenzo[a,d][7]annulen-10-one

  • Molecular FormulaC15H11ClO
  • Average mass242.700 Da
  • Monoisotopic mass242.049850 Da
  • ChemSpider ID722130

More details:

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

10H-Dibenzo[a,d]cyclohepten-10-one, 8-chloro-5,11-dihydro- [ACD/Index Name]
8-Chlor-5,11-dihydro-10H-dibenzo[a,d][7]annulen-10-on [German] [ACD/IUPAC Name]
8-Chloro-5,11-dihydro-10H-dibenzo[a,d][7]annulen-10-one [ACD/IUPAC Name]
8-Chloro-5,11-dihydro-10H-dibenzo[a,d][7]annulén-10-one [French] [ACD/IUPAC Name]
14559-71-8 [RN]
3-chloro-6,11-dihydrodibenzo[3,1-e:2',1'-f][7]annulen-5-one
8-chloro-5,11-dihydro-10H-dibenzo[a,d]cyclohepten-10-one
AC1LGTND
AGN-PC-0JWMWS
IIFHQMZBXHSFMK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/05583063 [DBID]
ZINC00346891 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 390.5±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 208.8±18.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 854.10
    ACD/KOC (pH 5.5): 4364.91
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 854.10
    ACD/KOC (pH 7.4): 4364.91
    Polar Surface Area: 17 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 192.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-006  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.4419
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.1478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0601
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8697
 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):  0.00901 Pa (6.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.000483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.0372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8269 E-12 cm3/molecule-sec
      Half-Life =     1.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5697
      Log Koc:  3.756 

 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 = 1.759 (BCF = 57.41)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3850  hours   (160.4 days)
    Half-Life from Model Lake : 4.213E+004  hours   (1756 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.546           29.1         1000       
   Water     14.2            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  6.42            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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