ChemSpider 2D Image | Dibenzo-1,4-dioxin | C12H8O2

Dibenzo-1,4-dioxin

  • Molecular FormulaC12H8O2
  • Average mass184.191 Da
  • Monoisotopic mass184.052429 Da
  • ChemSpider ID8861

More details:






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

205-974-2 [EINECS]
262-12-4 [RN]
2-Ethoxybenzoic acid [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin [ACD/Index Name]
Dibenzo-1,4-dioxin [Wiki]
DIBENZO-P-DIOXIN
O1B5KJ235I
Oxanthren [German] [ACD/IUPAC Name]
Oxanthrene [ACD/IUPAC Name]
Oxanthrène [French] [ACD/IUPAC Name]
More...

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

AI3 08911 [DBID]
c0426 [DBID]
C07732 [DBID]
CCRIS 211 [DBID]
CHEBI:28891 [DBID]
HSDB 4112 [DBID]
NCI-C03656 [DBID]
ZINC00262400 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 > 50 mg kg-1, UNK-RAT LD50 > 1000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1591 (estimated with error: 68) NIST Spectra mainlib_230898, replib_256897, replib_68933
    • Retention Index (Lee):

      267.27 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 262124; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1557 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 262124; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri
    • Retention Index (Linear):

      1612 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 262124; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Kumar, K.S.; Sovocool, G.W., A gas chromatographic/mass spectrometric approach for isomer-specific environmental monitoring of the 1700 bromo-, chloro-, and bromoschloro-dibenzo-p-dioxins, Biol. Mass Spectrom., 20, 1991, 329-337., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 262124; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Sovocool, G.W., Correlation of structure with linear retention index for bromo- and bromochlorodibenzo-p-dioxins and bromodibenzofurans, J. Chromatogr., 540, 1991, 293-310.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 115.7±18.5 °C
Index of Refraction: 1.625
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 823.73
ACD/KOC (pH 5.5): 4253.23
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 823.73
ACD/KOC (pH 7.4): 4253.23
Polar Surface Area: 18 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 148.2±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) =  4.34
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Shiu,WY et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    MP  (exp database):  122 deg C
    VP  (exp database):  4.13E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00376 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8672
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.901 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2721 mg/L
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
   Exper Database: 1.11E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -2.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9237
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6204
   Biowin6 (MITI Non-Linear Model):   0.6931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4287
 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):  0.501 Pa (0.00376 mm Hg)
  Log Koa (Koawin est  ): 6.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-006 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000216 
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  8.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8408 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000111 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      8.544  hours
    Half-Life from Model Lake :        207  hours   (8.625 days)

 Removal In Wastewater Treatment:
    Total removal:              47.36  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.07  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.959           21.4         1000       
   Water     12.3            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  5.83            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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