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

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Search term: TXCDCPKCNAJMEE-UHFFFAOYAX
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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

InChI:

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

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

Std. InChIKey:

TXCDCPKCNAJMEE-UHFFFAOYSA-N

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Wikipedia Article(s)

Dibenzofuran, is a heterocyclic organic compound with the chemical structure shown at right. It is an aromatic compound that has two benzene rings fused to one furan ring in the middle. All of the numbered carbon atoms have a hydrogen atom bonded to each of them (not shown in the image). Dibenzofuran is an aromatic ether having the chemical formula C₁₂H₈O. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

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

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Dibenzo[b,d]furan

dibenzo[b,d]furane

dibenzofuran [Wiki]

(1,1'-Biphenyl)-2,2'-diyl oxide

[1,1'-Biphenyl]-2,2'-diyl oxide

121100 [Beilstein]

132-64-9 [RN]

2,2'-Biphenylene oxide

2,2'-Biphenylylene oxide

205-071-3 [EINECS/ELINCS]

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

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

MeSH

EPI Summary

            
 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

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 8, 0, 0, 12, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.67
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00