ChemSpider 2D Image | MFCD00092381 | C14H9ClO2

MFCD00092381

  • Molecular FormulaC14H9ClO2
  • Average mass244.673 Da
  • Monoisotopic mass244.029114 Da
  • ChemSpider ID2038201

More details:

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

13067-90-8 [RN]
2-(Chloroacetyl)dibenzofuran
2-Chlor-1-(dibenzo[b,d]furan-2-yl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(dibenzo[b,d]furan-2-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(dibenzo[b,d]furan-2-yl)éthanone [French] [ACD/IUPAC Name]
2-chloro-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}ethan-1-one
Ethanone, 2-chloro-1-(2-dibenzofuranyl)- [ACD/Index Name]
MFCD00092381
2-Chloro-1-(dibenzo[b,d]furan-2-yl)ethan-1-one
2-chloro-1-{8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04242365 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ester; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2225

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±21.8 °C
Index of Refraction: 1.678
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.27
ACD/KOC (pH 5.5): 3048.48
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.27
ACD/KOC (pH 7.4): 3048.48
Polar Surface Area: 30 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 183.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.503
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5265
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7357 E-12 cm3/molecule-sec
      Half-Life =     1.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6092
      Log Koc:  3.785 

 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 = 1.270 (BCF = 18.62)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+004  hours   (1160 days)
    Half-Life from Model Lake : 3.038E+005  hours   (1.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.2             44.8         1000       
   Water     12.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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