ChemSpider 2D Image | 3-chlorodibenzofuran | C12H7ClO

3-chlorodibenzofuran

  • Molecular FormulaC12H7ClO
  • Average mass202.636 Da
  • Monoisotopic mass202.018539 Da
  • ChemSpider ID459899

More details:






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

25074-67-3 [RN]
3-Chlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
3-Chlorodibenzo[b,d]furan [ACD/IUPAC Name]
3-Chlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
3-chlorodibenzofuran
3-Monochlorodibenzofuran
Dibenzofuran, 3-chloro
Dibenzofuran, 3-chloro- [ACD/Index Name]
10.1021/jm970488n
1-CHLORODIBENZOFURAN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3PI7K19TKO [DBID]
. [DBID]
CCRIS 1437 [DBID]
UNII:3PI7K19TKO [DBID]
UNII-3PI7K19TKO [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2286

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 323.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 149.1±20.4 °C
Index of Refraction: 1.703
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2389.17
ACD/KOC (pH 5.5): 9114.75
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2389.17
ACD/KOC (pH 7.4): 9114.75
Polar Surface Area: 13 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 152.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  0.6234
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.576E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4687
   Biowin2 (Non-Linear Model)     :   0.1319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 7.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  3.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2208 E-12 cm3/molecule-sec
      Half-Life =     2.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.657 (BCF = 453.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.39  hours
    Half-Life from Model Lake :      374.5  hours   (15.6 days)

 Removal In Wastewater Treatment:
    Total removal:              49.22  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.76  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            60.8         1000       
   Water     14              900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  7.64            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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