InChI=1/C6H18O2Si3/c1-9(2)7-11(5,6)8-10(3)4/h1-6H3

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Search term: YTEISYFNYGDBRV-UHFFFAOYAM
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Inherent Properties, Identifiers and References

ChemSpider ID:	4885703
Empirical Formula:	C₆H₁₈O₂Si₃
Molecular Weight:	206.4624
Nominal Mass:	206 Da
Average Mass:	206.4624 Da
Monoisotopic Mass:	206.061458 Da

Systematic Name:

SMILES:

C[Si](C)O[Si](C)(C)O[Si](C)C

InChI:

InChI=1/C6H18O2Si3/c1-9(2)7-11(5,6)8-10(3)4/h1-6H3

InChIKey:

YTEISYFNYGDBRV-UHFFFAOYAM

Std. InChI:

InChI=1S/C6H18O2Si3/c1-9(2)7-11(5,6)8-10(3)4/h1-6H3

Std. InChIKey:

YTEISYFNYGDBRV-UHFFFAOYSA-N

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Names and Synonyms

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

1189-93-1 [RN]

214-716-8 [EINECS/ELINCS]

1,3,3,5,5-hexamethyltrisiloxane

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:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6186
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.982E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  0.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0944
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  219 Pa (1.64 mm Hg)
  Log Koa (Koawin est  ): 3.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-008 
       Octanol/air (Koa) model:  4.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  3.88E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8976 E-12 cm3/molecule-sec
      Half-Life =    11.916 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1561
      Log Koc:  3.193 

 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 = 2.575 (BCF = 375.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.22 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.477  hours
    Half-Life from Model Lake :      137.2  hours   (5.716 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    25.15  percent
    Total to Air:               73.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.1            286          1000       
   Water     32.5            900          1000       
   Soil      25.6            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 239 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 18, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.87
Metalloenzymes	ADA, adenosine deaminase	1stw	0.79
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.27
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
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00