InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	11129
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

oxepane

SMILES:

O1CCCCCC1

InChI:

InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

InChIKey:

UHHKSVZZTYJVEG-UHFFFAOYAJ

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 118-120

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 10(50F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.901

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4390

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: FLAMMABLE

See Chemical Safety

Names and Synonyms

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

Hexahydrooxepin

Hexamethylene Oxide

Oxacycloheptane

209-777-2 [EINECS/ELINCS]

592-90-5 [RN]

Hexahydrooxepine

Oxepane

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 1.46 XLogP: 1.20 ALOGPS: 1.63	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.46	ACD/LogD (pH 7.4):	1.46
ACD/BCF (pH 5.5):	7.52	ACD/BCF (pH 7.4):	7.52
ACD/KOC (pH 5.5):	147.48	ACD/KOC (pH 7.4):	147.48
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.421	Molar Refractivity:	29.27 cm³
Molar Volume:	115.2 cm³	Polarizability:	11.6 10^-24cm³
Surface Tension:	27.9 dyne/cm	Density:	0.869 g/cm³
Flash Point:	14.2 °C	Enthalpy of Vaporization:	34.51 kJ/mol
Boiling Point:	122 °C at 760 mmHg	Vapour Pressure:	17.1 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  119 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2683
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-004  atm-m3/mole
   Group Method:   2.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.628E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -2.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.1367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.7203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1412
 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):  2.45E+003 Pa (18.4 mm Hg)
  Log Koa (Koawin est  ): 4.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  3.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-008 
       Mackay model           :  9.78E-008 
       Octanol/air (Koa) model:  2.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8834 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.61
      Log Koc:  1.220 

 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 = 0.778 (BCF = 5.993)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.954  hours
    Half-Life from Model Lake :        138  hours   (5.748 days)

 Removal In Wastewater Treatment:
    Total removal:               8.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                6.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.48            16.7         1000       
   Water     33              360          1000       
   Soil      63.5            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 297 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 8, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0

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