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Hexylcyclohexane

ChemSpider ID: 19109
Molecular Formula: C₁₂H₂₄
Average mass: 168.319 Da
Monoisotopic mass: 168.187805 Da
Systematic name

Hexylcyclohexane
SMILES and InChIs

SMILES:

C(CCC1CCCCC1)CCC Copied

Std. InChI:

InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3 Copied

Std. InChIKey:

QHWAQXOSHHKCFK-UHFFFAOYSA-N Copied
Cite this record
CSID:19109, http://www.chemspider.com/Chemical-Structure.19109.html (accessed 04:19, Jun 20, 2013) Copied

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

ACD/LogP:	6.246	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.25	ACD/LogD (pH 7.4):	6.25
ACD/BCF (pH 5.5):	32862.01	ACD/BCF (pH 7.4):	32862.01
ACD/KOC (pH 5.5):	59516.02	ACD/KOC (pH 7.4):	59516.02
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	0 Å²
Index of Refraction:	1.442	Molar Refractivity:	55.529 cm³
Molar Volume:	210.053 cm³	Polarizability:	22.013 10^-24cm³
Surface Tension:	28.0729999542236 dyne/cm	Density:	0.801 g/cm³
Flash Point:	80.179 °C	Enthalpy of Vaporization:	44.281 kJ/mol
Boiling Point:	225.064 °C at 760 mmHg	Vapour Pressure:	0.131999999284744 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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43 deg C
    BP  (exp database):  224 deg C
    VP  (exp database):  1.14E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1242
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E+000  atm-m3/mole
   Group Method:   1.86E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  1.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.7081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0081
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1959
     BioHC Half-Life (days)     :  15.7018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 4.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  4.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  3.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6436 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 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 = 3.957 (BCF = 9068)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.67  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    60.00  percent
    Total to Air:               39.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            14.5         1000       
   Water     7.61            360          1000       
   Soil      31.8            720          1000       
   Sediment  59.3            3.24e+003    0          
     Persistence Time: 709 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	0.98
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.73
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.43
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.32
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ADA, adenosine deaminase	1stw	0.08
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.07
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	NA, neuraminidase	1a4g	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	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	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

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Hexylcyclohexane

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Hexylcyclohexane

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