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cyclohexylbenzene

ChemSpider ID: 12674
Molecular Formula: C₁₂H₁₆
Average mass: 160.255402 Da
Monoisotopic mass: 160.125198 Da
Systematic name

Cyclohexylbenzene
SMILES and InChIs

SMILES:

c1cc(ccc1)C2CCCCC2 Copied

Std. InChI:

InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 Copied

Std. InChIKey:

IGARGHRYKHJQSM-UHFFFAOYSA-N Copied
Cite this record
CSID:12674, http://www.chemspider.com/Chemical-Structure.12674.html (accessed 04:47, May 25, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

5-6 deg C (5-6 °C) Alfa Aesar

5 C (5 °C) Oxford University Chemical Safety Data

Experimental Boiling Point:

239-240 deg C (239-240 °C) Alfa Aesar

239 C (239 °C) Oxford University Chemical Safety Data

Experimental Flash Point:

6 °C Tokyo Chemical Industry Ltd

98 deg C (98 °C) Alfa Aesar

(Colorless, Liquid) Alfa Aesar

81 C (81 °C) Oxford University Chemical Safety Data

Experimental Refraction Index:

1.526 Alfa Aesar

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  4-7 deg C (4-7 °C) J and K Scientific

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data

Stability:

Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data

Toxicity:

IVN-MUS LD50 67 mg kg-1, IPR-MUS LD50 248 mg kg -1 Oxford University Chemical Safety Data

Safety:

CAUTION: May be harmful if swallowed Alfa Aesar

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data

WARNING: Irritates skin and eyes Alfa Aesar

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

ACD/LogP:	4.692	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.69	ACD/LogD (pH 7.4):	4.69
ACD/BCF (pH 5.5):	2166.36	ACD/BCF (pH 7.4):	2166.36
ACD/KOC (pH 5.5):	8497.91	ACD/KOC (pH 7.4):	8497.91
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.523	Molar Refractivity:	52.115 cm³
Molar Volume:	170.638 cm³	Polarizability:	20.66 10^-24cm³
Surface Tension:	34.5270004272461 dyne/cm	Density:	0.939 g/cm³
Flash Point:	93.175 °C	Enthalpy of Vaporization:	46.014 kJ/mol
Boiling Point:	242.584 °C at 760 mmHg	Vapour Pressure:	0.0520000010728836 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0461  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.3 deg C
    BP  (exp database):  240.1 deg C
    VP  (exp database):  3.99E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.327
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   3.97E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -0.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7922  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3653
   Biowin6 (MITI Non-Linear Model):   0.4862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1043
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6647
     BioHC Half-Life (days)     :  46.2012

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.32 Pa (0.0399 mm Hg)
  Log Koa (Koawin est  ): 5.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-007 
       Octanol/air (Koa) model:  3.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  2.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6262 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 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 = 3.004 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.478  hours
    Half-Life from Model Lake :      122.3  hours   (5.095 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    59.30  percent
    Total to Air:               22.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            17.6         1000       
   Water     13.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  10.3            3.24e+003    0          
     Persistence Time: 457 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	RXRa, retinoic X receptor R	1mvc	0.82
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.60
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.30
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	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
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

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cyclohexylbenzene

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