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Octamethylcyclotetrasiloxane

ChemSpider ID: 10696
Molecular Formula: C₈H₂₄O₄Si₄
Monoisotopic mass: 296.075165 Da
Systematic name

2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane
SMILES and InChIs

SMILES:

O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C Copied

Std. InChI:

InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3 Copied

Std. InChIKey:

HMMGMWAXVFQUOA-UHFFFAOYSA-N Copied

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

Octamethylcyclotetrasiloxane [Wiki]

2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane [ACD/IUPAC Name]

Cyclotetrasiloxane, 2,2,4,4,6,6,8,8-octamethyl-

104986-37-0 [RN]

1787074 [Beilstein]

2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocan

209-136-7 [EINECS]

4-04-00-04125 (Beilstein Handbook Reference) [Beilstein]

556-67-2 [RN]

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

235695_ALDRICH [DBID]

74811_FLUKA [DBID]

BRN 1787074 [DBID]

c0578 [DBID]

CCRIS 1327 [DBID]

CHEBI:25640 [DBID]

HSDB 6131 [DBID]

KF 994 [DBID]

NSC 345674 [DBID]

NSC345674 [DBID]

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Properties

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

Data supplied by datasources and users.

experimental physchem properties
- Specific Gravity: 0.96
- Melting Point: 17-18
- Melting Point: 17.5 C
  - units:
- Boiling Point: 74/20mm
- Boiling Point: 176 C
  - units:
- Flash Point: 56(132F)
- Flash Point: 57 C
  - units:
- Specific Gravity: 0.956
- Refraction Index: 1.3960
predicted physchem properties
- Boiling Point: 175
  - units: deg C / mmHg
- Flash Point: 18
  - units: deg C

miscellaneous
- Appearance: colourless liquid
- Stability: Stable. Flammable. Incompatible with strong oxidizing agents.
- Toxicity: ORL-RAT LD50 1540 mg kg-1, SKN-RAT LD50 1770 mg kg-1
- Safety: DANGER: FLAMMABLE, irritates skin, eyes, lungs
- Safety: Safety glasses, adequate ventilation.

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

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	36.92 Å²
Index of Refraction:	1.423	Molar Refractivity:	79.025 cm³
Molar Volume:	310.077 cm³	Polarizability:	31.328 10^-24cm³
Surface Tension:	18.4230003356934 dyne/cm	Density:	0.957 g/cm³
Flash Point:	63.231 °C	Enthalpy of Vaporization:	39.445 kJ/mol
Boiling Point:	174.999 °C at 760 mmHg	Vapour Pressure:	1.57299995422363 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) =  5.09
    Log Kow (Exper. database match) =  5.10
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17.5 deg C
    BP  (exp database):  175.8 deg C
    VP  (exp database):  1.05E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05475
       log Kow used: 5.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.005 mg/L (25 deg C)
        Exper. Ref:  DOW CORNING (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17229 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  DOW CORNING (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.17E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.412E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (exp database)
  Log Kaw used:  0.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.2309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1995
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1968 E-12 cm3/molecule-sec
      Half-Life =     8.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.796E+004
      Log Koc:  4.254 

 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 = 3.227 (BCF = 1687)
       log Kow used: 5.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.766  hours
    Half-Life from Model Lake :      163.7  hours   (6.82 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.55  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    52.15  percent
    Total to Air:               46.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             254          1000       
   Water     9.78            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  27.7            8.1e+003     0          
     Persistence Time: 780 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	AR, androgen receptor	1xq2	0.26
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Kinases	TK, thymidine kinase	1kim	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
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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	ALR2, aldose reductase	1ah3	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	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	NA, neuraminidase	1a4g	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
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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Octamethylcyclotetrasiloxane

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Std. InChIKey:

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Octamethylcyclotetrasiloxane

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