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

ChemSpider ID: 20137541
Molecular Formula: C₁₀H₃₀O₅Si₅
Average mass: 370.769989 Da
Monoisotopic mass: 370.093994 Da
Systematic name

2,4,6,8,10-Pentaethyl-1,3,5,7,9,2,4,6,8,10-pentoxapentasilecane
SMILES and InChIs

SMILES:

CC[SiH]1O[SiH](O[SiH](O[SiH](O[SiH](CC)O1)CC)CC)CC Copied

Std. InChI:

InChI=1S/C10H30O5Si5/c1-6-16-11-17(7-2)13-19(9-4)15-20(10-5)14-18(8-3)12-16/h16-20H,6-10H2,1-5H3 Copied

Std. InChIKey:

PGSRCRCASLLTFK-UHFFFAOYSA-N Copied
Cite this record
CSID:20137541, http://www.chemspider.com/Chemical-Structure.20137541.html (accessed 23:05, May 24, 2012) Copied

Names and Identifiers

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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:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	46.15 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	109.648 °C	Enthalpy of Vaporization:	47.526 kJ/mol
Boiling Point:	257.692 °C at 760 mmHg	Vapour Pressure:	0.0230000000447035 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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-005  (Modified Grain method)
    Subcooled liquid VP: 7.98E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02973
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  0.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.820
      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)    :  -0.1418
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5682
 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):  0.0106 Pa (7.98E-005 mm Hg)
  Log Koa (Koawin est  ): 4.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  1.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9734 E-12 cm3/molecule-sec
      Half-Life =     1.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.747E+005
      Log Koc:  5.759 

 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 = 3.479 (BCF = 3012)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0997 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.976  hours
    Half-Life from Model Lake :        183  hours   (7.626 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.14  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    59.44  percent
    Total to Air:               38.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.94            43           1000       
   Water     6.52            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  36.4            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.74
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.73
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.45
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	HIVPR, HIV protease	1hpx	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
Serine Proteases	Thrombin	1ba8	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
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
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00

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

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Std. InChI:

Std. InChIKey:

Names and Identifiers

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Properties

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SimBioSys LASSO

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

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