InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

Inherent Properties, Identifiers and References

ChemSpider ID:	551
Empirical Formula:	C₁₂H₈O
Molecular Weight:	168.1913
Nominal Mass:	168 Da
Average Mass:	168.1913 Da
Monoisotopic Mass:	168.057515 Da

Systematic Name:

dibenzofuran

SMILES:

o2c1ccccc1c3c2cccc3 Copy

InChI:

InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H Copy

InChIKey:

TXCDCPKCNAJMEE-UHFFFAOYAX

Std. InChI:

InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H Copy

Std. InChIKey:

TXCDCPKCNAJMEE-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: 78-83

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 287-289

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 130(266F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.3

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.12	ACD/LogD (pH 7.4):	4.12
ACD/BCF (pH 5.5):	796.53	ACD/BCF (pH 7.4):	796.53
ACD/KOC (pH 5.5):	4152.22	ACD/KOC (pH 7.4):	4152.22
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	13.14 Å²
Index of Refraction:	1.699	Molar Refractivity:	54.23 cm³
Molar Volume:	140.4 cm³	Polarizability:	21.5 10^-24cm³
Surface Tension:	47.5 dyne/cm	Density:	1.197 g/cm³
Flash Point:	135 °C	Enthalpy of Vaporization:	50.5 kJ/mol
Boiling Point:	287 °C at 760 mmHg	Vapour Pressure:	0.0044 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00083  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  1.695
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-005  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -2.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7994
   Biowin2 (Non-Linear Model)     :   0.9463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.4885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2507
 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):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 6.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0302 E-12 cm3/molecule-sec
      Half-Life =     1.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.418 (BCF = 261.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.768  hours
    Half-Life from Model Lake :      204.4  hours   (8.516 days)

 Removal In Wastewater Treatment:
    Total removal:              35.14  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.47  percent
    Total to Air:                3.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.09            65.8         1000       
   Water     19.7            360          1000       
   Soil      73.4            720          1000       
   Sediment  2.79            3.24e+003    0          
     Persistence Time: 470 hr

MeSH

SimBioSys LASSO