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cyclooctan-1-one

ChemSpider ID: 9974
Molecular Formula: C₈H₁₄O
Average mass: 126.196198 Da
Monoisotopic mass: 126.104462 Da
Systematic name

Cyclooctanone
SMILES and InChIs

SMILES:

C1CCCC(=O)CCC1 Copied

Std. InChI:

InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2 Copied

Std. InChIKey:

IIRFCWANHMSDCG-UHFFFAOYSA-N Copied
Cite this record
CSID:9974, http://www.chemspider.com/Chemical-Structure.9974.html (accessed 07:37, May 19, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

37-41 deg C (37-41 °C) SynQuest

45 °C Tokyo Chemical Industry Ltd

37-44 deg C (37-44 °C) Alfa Aesar

Experimental Boiling Point:

195-197 deg C (195-197 °C) Alfa Aesar
Experimental LogP:

1.891 Vitas-M
Experimental Flash Point:

72 deg C (72 °C) Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

45 °C Tokyo Chemical Industry Ltd

45 deg C (45 °C) Tokyo Chemical Industry Ltd

Miscellaneous

Safety:

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

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar

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

ACD/LogP:	1.875	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.88	ACD/LogD (pH 7.4):	1.88
ACD/BCF (pH 5.5):	15.66	ACD/BCF (pH 7.4):	15.66
ACD/KOC (pH 5.5):	249.37	ACD/KOC (pH 7.4):	249.37
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.448	Molar Refractivity:	37.024 cm³
Molar Volume:	138.428 cm³	Polarizability:	14.678 10^-24cm³
Surface Tension:	30.7609996795654 dyne/cm	Density:	0.912 g/cm³
Flash Point:	72.778 °C	Enthalpy of Vaporization:	42.943 kJ/mol
Boiling Point:	193.229 °C at 760 mmHg	Vapour Pressure:	0.469999998807907 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.529  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  4.08E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.447 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1507
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-005  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.829E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -2.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5925
   Biowin6 (MITI Non-Linear Model):   0.7976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3959
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  59.6 Pa (0.447 mm Hg)
  Log Koa (Koawin est  ): 4.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-008 
       Octanol/air (Koa) model:  8.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-006 
       Mackay model           :  4.03E-006 
       Octanol/air (Koa) model:  6.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9232 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.54
      Log Koc:  1.712 

 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 = 0.923 (BCF = 8.38)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.84  hours   (1.118 days)
    Half-Life from Model Lake :        387  hours   (16.12 days)

 Removal In Wastewater Treatment:
    Total removal:               3.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                1.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             17.2         1000       
   Water     29.9            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 402 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	MR, mineralocorticoid receptor	2aa2	0.88
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.40
Metalloenzymes	ADA, adenosine deaminase	1stw	0.27
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.07
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	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
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	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
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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cyclooctan-1-one

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cyclooctan-1-one

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