InChI=1/C20H18O3Si/c1-2-24(21-18-12-6-3-7-13-18,22-19-14-8-4-9-15-19)23-20-16-10-5-11-17-20/h2-17H,1H2

Advertisements

1 hit(s) found in 0.09 seconds
Search term: FEHYCIQPPPQNMI-UHFFFAOYAH
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	79164
Empirical Formula:	C₂₀H₁₈O₃Si
Molecular Weight:	334.4406
Nominal Mass:	334 Da
Average Mass:	334.4406 Da
Monoisotopic Mass:	334.10252 Da

Systematic Name:

triphenoxy-vinyl-silane

SMILES:

O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)\C=C

InChI:

InChI=1/C20H18O3Si/c1-2-24(21-18-12-6-3-7-13-18,22-19-14-8-4-9-15-19)23-20-16-10-5-11-17-20/h2-17H,1H2

InChIKey:

FEHYCIQPPPQNMI-UHFFFAOYAH

Std. InChI:

InChI=1S/C20H18O3Si/c1-2-24(21-18-12-6-3-7-13-18,22-19-14-8-4-9-15-19)23-20-16-10-5-11-17-20/h2-17H,1H2

Std. InChIKey:

FEHYCIQPPPQNMI-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Specific Gravity: 1.130

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: 1.562

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

predicted physchem properties

Boiling Point: 210 / 7

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

Names and Synonyms

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

Silane, ethenyltriphenoxy-

18666-65-4 [RN]

242-486-9 [EINECS/ELINCS]

benzene, 1,1',1''-[(ethenylsilylidyne)tris(oxy)]tris-

Triphenoxy(vinyl)silan

triphenoxy(vinyl)silane

VINYLTRIPHENOXYSILANE

ACD/Labs Predicted Properties

ACD/LogP:	8.38	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.38	ACD/LogD (pH 7.4):	8.38
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	860439.88	ACD/KOC (pH 7.4):	860439.88
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	27.69 Å²
Index of Refraction:	1.576	Molar Refractivity:	98.5 cm³
Molar Volume:	297.5 cm³	Polarizability:	39.05 10^-24cm³
Surface Tension:	37.4 dyne/cm	Density:	1.123 g/cm³
Flash Point:	190.8 °C	Enthalpy of Vaporization:	61.06 kJ/mol
Boiling Point:	386.5 °C at 760 mmHg	Vapour Pressure:	7.85E-06 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 4E-006 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):  0.1034
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -3.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9726
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1410
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1614
 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):  0.000533 Pa (4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  0.000682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.0518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8121 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.858E+006
      Log Koc:  6.895 

 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 = 3.692 (BCF = 4920)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.7  hours   (10.19 days)
    Half-Life from Model Lake :       2822  hours   (117.6 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.57  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0599          2.78         1000       
   Water     5.7             900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  52.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 15, 0, 3, 18, 0, 0, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.08
Other Enzymes	ALR2, aldose reductase	1ah3	0.07
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00