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Tetradecylbenzene

ChemSpider ID: 14358
Molecular Formula: C₂₀H₃₄
Average mass: 274.484009 Da
Monoisotopic mass: 274.266052 Da
Systematic name

Tetradecylbenzene
SMILES and InChIs

SMILES:

c1ccccc1CCCCCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C20H34/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,2-12,14,17H2,1H3 Copied

Std. InChIKey:

JZALLXAUNPOCEU-UHFFFAOYSA-N Copied
Cite this record
CSID:14358, http://www.chemspider.com/Chemical-Structure.14358.html (accessed 13:44, Jun 20, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

9 °C Alfa Aesar A19988

9 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Experimental Boiling Point:

196 deg C / 6 mm (404.0311 °C / 760 mmHg) Alfa Aesar A19988

196 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Experimental Flash Point:

300 F (148.8889 °C) Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Experimental Refraction Index:

1.4856 Alfa Aesar A19988

Miscellaneous

Appearance:

aromatic colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Stability:

Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19988

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TE/n-tetradecylbenzene.html

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	9.343	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	9.34	ACD/LogD (pH 7.4):	9.34
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	2881686.00	ACD/KOC (pH 7.4):	2881686.00
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	13	Polar Surface Area:	0 Å²
Index of Refraction:	1.482	Molar Refractivity:	91.396 cm³
Molar Volume:	320.332 cm³	Polarizability:	36.232 10^-24cm³
Surface Tension:	31.8999996185303 dyne/cm	Density:	0.857 g/cm³
Flash Point:	160.37 °C	Enthalpy of Vaporization:	58.162 kJ/mol
Boiling Point:	359.83 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-005  (Modified Grain method)
    MP  (exp database):  16 deg C
    BP  (exp database):  359 deg C
    VP  (exp database):  2.38E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0004117
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-001  atm-m3/mole
   Group Method:   5.60E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.080E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  0.986  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4743
   Biowin6 (MITI Non-Linear Model):   0.5624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3699
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4931
     BioHC Half-Life (days)     :  31.1222

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 7.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8535 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.024E+005
      Log Koc:  5.904 

 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 = 0.673 (BCF = 4.713)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.56 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.692  hours
    Half-Life from Model Lake :      157.4  hours   (6.558 days)

 Removal In Wastewater Treatment:
    Total removal:              94.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.374           11.2         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.43
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.29
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.04
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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Tetradecylbenzene

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Tetradecylbenzene

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