Found 1 result

Search term: LADSWAAWPMGHBE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Dibenzofuran, trichloro- | C12H5Cl3O

Dibenzofuran, trichloro-

  • Molecular FormulaC12H5Cl3O
  • Average mass271.526 Da
  • Monoisotopic mass269.940613 Da
  • ChemSpider ID49718

More details:

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

1,2,3-Trichlordibenzo[b,d]furan [German] [ACD/IUPAC Name]
1,2,3-Trichlorodibenzo[b,d]furan [ACD/IUPAC Name]
1,2,3-Trichlorodibenzo[b,d]furane [French] [ACD/IUPAC Name]
1,2,3-TRICHLORODIBENZOFURAN
83636-47-9 [RN]
Dibenzofuran, 1,2,3-trichloro
Dibenzofuran, 1,2,3-trichloro- [ACD/Index Name]
Dibenzofuran, trichloro-
1,4,8-trichlorodibenzofuran
43048-00-6 [RN]
More...

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

YLK6YBT3ES [DBID]
UNII:YLK6YBT3ES [DBID]
UNII-YLK6YBT3ES [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 T3D2423

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

Density: 1.5±0.1 g/cm3
Boiling Point: 389.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 189.5±26.5 °C
Index of Refraction: 1.710
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16266.02
ACD/KOC (pH 5.5): 35976.81
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16266.02
ACD/KOC (pH 7.4): 35976.81
Polar Surface Area: 13 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 176.3±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-006  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.01081
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-005  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -3.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2029
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9212  (months      )
   Biowin4 (Primary Survey Model) :   3.0371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6699
 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):  0.0109 Pa (8.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.000344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00985 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.0267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1115 E-12 cm3/molecule-sec
      Half-Life =     9.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.104E+004
      Log Koc:  4.708 

 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 = 3.907 (BCF = 8068)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.02  hours
    Half-Life from Model Lake :      323.8  hours   (13.49 days)

 Removal In Wastewater Treatment:
    Total removal:              92.08  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.24  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.735           231          1000       
   Water     2.97            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 3.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement