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azepane

ChemSpider ID: 7828
Molecular Formula: C₆H₁₃N
Average mass: 99.174103 Da
Monoisotopic mass: 99.104797 Da
Systematic name

Azepane
SMILES and InChIs

SMILES:

C1CCCNCC1 Copied

Std. InChI:

InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2 Copied

Std. InChIKey:

ZSIQJIWKELUFRJ-UHFFFAOYSA-N Copied
Cite this record
CSID:7828, http://www.chemspider.com/Chemical-Structure.7828.html (accessed 16:20, May 24, 2013) Copied

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

1H-azepine, hexahydro-

3,4,5,6-Tetrahydroazepine

azepane [ACD/IUPAC Name]

Hexamethylene imine (HMI)

1, 2-Diacetoxyethane

1084 [Beilstein]

111-49-9 [RN]

111-55-7 [RN]

1-Azacycloheptane

203-875-9 [EINECS]

More...

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

AI3-08223 [DBID]

AI3-26610 [DBID]

BRN 0001084 [DBID]

BRN 1762308 [DBID]

CHEBI:32616 [DBID]

CP 18407 [DBID]

H10401_ALDRICH [DBID]

HSDB 430 [DBID]

HSDB 562 [DBID]

NCGC00091040-01 [DBID]

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ChemSpider Searches

Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-37 deg C (-37 °C) Alfa Aesar
Experimental Boiling Point:

138-139 deg C (138-139 °C) Alfa Aesar
Experimental LogP:

1.496 Vitas-M

Experimental Flash Point:

22 deg C (22 °C) Alfa Aesar

(Colorless, Liquid, Low) Alfa Aesar

Experimental Refraction Index:

1.466 Alfa Aesar

Miscellaneous

Safety:

DANGER: FLAMMABLE, POISON, CORROSIVE, burns skin & eyes. Alfa Aesar

DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar

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

ACD/LogP:	1.139	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.96	ACD/LogD (pH 7.4):	-1.89
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	12.03 Å²
Index of Refraction:	1.429	Molar Refractivity:	31.018 cm³
Molar Volume:	120.226 cm³	Polarizability:	12.297 10^-24cm³
Surface Tension:	26.6140003204346 dyne/cm	Density:	0.825 g/cm³
Flash Point:	18.333 °C	Enthalpy of Vaporization:	37.981 kJ/mol
Boiling Point:	142.666 °C at 760 mmHg	Vapour Pressure:	5.53000020980835 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  138 deg C
    VP  (exp database):  8.09E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.408e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.19e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4907e+005 mg/L
    Wat Sol (Exper. database match) =  31900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
   Exper Database: 6.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.600  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5687
   Biowin6 (MITI Non-Linear Model):   0.6894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2933
 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):  1.08E+003 Pa (8.09 mm Hg)
  Log Koa (Koawin est  ): 5.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-009 
       Octanol/air (Koa) model:  4.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-007 
       Mackay model           :  2.22E-007 
       Octanol/air (Koa) model:  3.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0202 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.2
      Log Koc:  2.236 

 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 = 0.593 (BCF = 3.919)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      95.98  hours   (3.999 days)
    Half-Life from Model Lake :       1131  hours   (47.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.377           2.85         1000       
   Water     36.2            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 381 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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.79
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.05
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	NA, neuraminidase	1a4g	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	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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azepane

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azepane

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