Search term: WYTZZXDRDKSJID-UHFFFAOYAI (Found by InChIKey (full match))

2D

3D

Save

Zoom

(3-Aminopropyl)triethoxysilane

ChemSpider ID: 12933
Molecular Formula: C₉H₂₃NO₃Si
Average mass: 221.369293 Da
Monoisotopic mass: 221.144714 Da
Systematic name

3-(Triethoxysilyl)-1-propanamine
SMILES and InChIs

SMILES:

CCO[Si](CCCN)(OCC)OCC Copied

Std. InChI:

InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3 Copied

Std. InChIKey:

WYTZZXDRDKSJID-UHFFFAOYSA-N Copied
Cite this record
CSID:12933, http://www.chemspider.com/Chemical-Structure.12933.html (accessed 20:58, Jun 19, 2013) Copied

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

(3-Aminopropyl)triethoxysilane [Wiki]

(γ-Aminopropyl)triethoxysilane

1-Propanamine, 3- (triethoxysilyl)-

1-Propanamine, 3-(triethoxysilyl)-

3-(triethoxysilyl)propan-1-amine

3-aminopropyl triethoxysilane

3-aminopropyl(triethoxy)silane

3-aminopropyltriethoxy silane

3-aminopropyl-triethoxysilane

3-Aminopropyltriethoxysilane

More...

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

09324_FLUKA [DBID]

440140_ALDRICH [DBID]

A 1100 [DBID]

A 1112 [DBID]

A3648_SIAL [DBID]

BRN 1754988 [DBID]

HSDB 5767 [DBID]

NCGC00090985-01 [DBID]

NCIOpen2_007962 [DBID]

NSC 95428 [DBID]

More...

Properties

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

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Boiling Point:

217 °C Alfa Aesar A10668

217 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

122-123 °C / 30 mmHg (241.9756-243.2513 °C / 760 mmHg) SynQuest 8187-1-03

Experimental Flash Point:

104 °C Alfa Aesar A10668

96 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

104 °C SynQuest 8187-1-03

Experimental Gravity:

20 g/mL Merck Millipore 821619

Experimental Refraction Index:

1.421 Alfa Aesar A10668

1.4225 SynQuest 8187-1-03

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

Stability:

Stable. Incompatible with acids, strong oxidizing agents.May decompose on exposure to moisture. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

Toxicity:

ORL-RAT LD50 1750 mg kg-1, ORL-MUS LD50 4000 mg kg-1, IPR-MUS LD50 260 mg kg-1, SKN-RBT LD50 4 ml kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

Safety:

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10668

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AM/3-aminopropyltriethoxysilane.html

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

ACD/LogP:	2.604	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.49	ACD/LogD (pH 7.4):	-0.13
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.16
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	10	Polar Surface Area:	53.71 Å²
Index of Refraction:	1.433	Molar Refractivity:	61.233 cm³
Molar Volume:	235.598 cm³	Polarizability:	24.275 10^-24cm³
Surface Tension:	27.0729999542236 dyne/cm	Density:	0.94 g/cm³
Flash Point:	104.444 °C	Enthalpy of Vaporization:	45.853 kJ/mol
Boiling Point:	222.079 °C at 760 mmHg	Vapour Pressure:	0.104000002145767 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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0734  (Modified Grain method)
    BP  (exp database):  217 deg C
    Subcooled liquid VP: 0.142 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):  1.863e+005
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -5.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3846
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9306
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8810 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+004
      Log Koc:  4.084 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+004  hours   (986.4 days)
    Half-Life from Model Lake : 2.584E+005  hours   (1.077E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           4.86         1000       
   Water     49.7            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 704 hr

Click to predict properties on the Chemicalize site

Spectra

CIFs

Articles

Chemical Vendors

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

Wikipedia Article(s)

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	NA, neuraminidase	1a4g	0.11
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	TK, thymidine kinase	1kim	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	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
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Generate Leads

Want to comment
on this record?

(3-Aminopropyl)triethoxysilane

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Wikipedia Article(s)

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

(3-Aminopropyl)triethoxysilane

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?