InChI=1/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3

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Search term: XMSXQFUHVRWGNA-UHFFFAOYAC
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Inherent Properties, Identifiers and References

ChemSpider ID:	10451
Empirical Formula:	C₁₀H₃₀O₅Si₅
Molecular Weight:	370.7697
Nominal Mass:	370 Da
Average Mass:	370.7697 Da
Monoisotopic Mass:	370.093954 Da

Systematic Name:

2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane

SMILES:

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

InChI:

InChI=1/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3

InChIKey:

XMSXQFUHVRWGNA-UHFFFAOYAC

Std. InChI:

InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3

Std. InChIKey:

XMSXQFUHVRWGNA-UHFFFAOYSA-N

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User Data

experimental physchem properties

Melting Point: -44

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -44 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 101/20mm

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

Boiling Point: 101 C at 20 mm Hg

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: 76(169F)

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

Flash Point: 73 C (closed cup)

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: 0.959

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: 1.3982

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

Appearance: liquid

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 > 64 ml kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

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

2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentoxapentasilecane

cyclopentasiloxane, 2,2,4,4,6,6,8,8,10,10-decamethyl-

2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentoxapentasilecan

208-764-9 [EINECS/ELINCS]

4-04-00-04128 (Beilstein Handbook Reference) [Beilstein]

541-02-6 [RN]

Cyclic dimethylsiloxane pentamer

cyclopentasiloxane, decamethyl-

Decamethylcyclopentasiloxane

Decamethyl-cyclopentasiloxane

More...

Database ID(s)

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

ACD/Labs Predicted Properties

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:	5	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	46.15 Å²
Index of Refraction:	1.427	Molar Refractivity:	98.78 cm³
Molar Volume:	384.3 cm³	Polarizability:	39.16 10^-24cm³
Surface Tension:	19 dyne/cm	Density:	0.96 g/cm³
Flash Point:	95.6 °C	Enthalpy of Vaporization:	42.81 kJ/mol
Boiling Point:	210 °C at 760 mmHg	Vapour Pressure:	0.285 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.71
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  Bruggeman,WA et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -38 deg C
    BP  (exp database):  210 deg C
    VP  (exp database):  2.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04646
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.00E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  1.214  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5710
   Biowin2 (Non-Linear Model)     :   0.0948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3868
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0404
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 3.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  2.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  1.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4960 E-12 cm3/molecule-sec
      Half-Life =     7.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+005
      Log Koc:  5.162 

 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 = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.4 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.968  hours
    Half-Life from Model Lake :      182.9  hours   (7.622 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    52.52  percent
    Total to Air:               46.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.4             166          1000       
   Water     12.1            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 628 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 0, 0, 30, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.29
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
Kinases	TK, thymidine kinase	1kim	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
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
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	NA, neuraminidase	1a4g	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