Search term: VBICKXHEKHSIBG-UHFFFAOYAT (Found by InChIKey (full match))

2D

3D

Save

Zoom
- 0 of 1 defined stereocentres

Stearoylglycerol

ChemSpider ID: 23095
Molecular Formula: C₂₁H₄₂O₄
Average mass: 358.555786 Da
Monoisotopic mass: 358.308319 Da
Systematic name

2,3-Dihydroxypropyl stearate
SMILES and InChIs

SMILES:

O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 Copied

Std. InChIKey:

VBICKXHEKHSIBG-UHFFFAOYSA-N Copied
Cite this record
CSID:23095, http://www.chemspider.com/Chemical-Structure.23095.html (accessed 15:04, May 20, 2013) Copied

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

11099-07-3 [RN]

1-octadecanoyl-rac-glycerol

2,3-dihydroxypropyl octadecanoate

2,3-Dihydroxypropyl stearate

204-664-4 [EINECS]

22610-63-5 [RN]

234-325-6 [EINECS]

245-121-1 [EINECS]

Glycerol monostearate (GMS)

monostearoylglycerol

More...

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

85678_FLUKA [DBID]

AI3-00966 [DBID]

AIDS014669 [DBID]

AIDS-014669 [DBID]

Aldo 33 [DBID]

Aldo 75 [DBID]

Aldo-28 [DBID]

Aldo-72 [DBID]

Atmos 150 [DBID]

Atmul 124 [DBID]

More...

ChemSpider Searches

Properties

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

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

70 °C Tokyo Chemical Industry Ltd

78-81 deg C (78-81 °C) (Indofine [31-1801])

78-81 deg C (78-81 °C) (Indofine [31-1800])

Experimental Boiling Point:

250 °C / 8 mmHg (466.4472 °C / 760 mmHg) Food and Agriculture Organization of the United Nations

Experimental Refraction Index:

1.462-1.468 Food and Agriculture Organization of the United Nations
Experimental Solubility:

Soluble in hot organic solvents Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

70 °C Tokyo Chemical Industry Ltd

70 deg C (70 °C) Tokyo Chemical Industry Ltd

Miscellaneous

Appearance:

pale yellow viscous oily liquid with a faint fatty odour Food and Agriculture Organization of the United Nations

white to pale yellow wax-like solid with a mild fatty odour Food and Agriculture Organization of the United Nations

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar

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

ACD/LogP:	7.086	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.09	ACD/LogD (pH 7.4):	7.09
ACD/BCF (pH 5.5):	143066.50	ACD/BCF (pH 7.4):	143066.40
ACD/KOC (pH 5.5):	170573.30	ACD/KOC (pH 7.4):	170573.20
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	22	Polar Surface Area:	66.76 Å²
Index of Refraction:	1.468	Molar Refractivity:	104.142 cm³
Molar Volume:	374.048 cm³	Polarizability:	41.285 10^-24cm³
Surface Tension:	37.1100006103516 dyne/cm	Density:	0.959 g/cm³
Flash Point:	151.866 °C	Enthalpy of Vaporization:	85.381 kJ/mol
Boiling Point:	476.945 °C at 760 mmHg	Vapour Pressure:	0 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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    MP  (exp database):  57 deg C
    Subcooled liquid VP: 2.52E-009 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):  0.0123
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1769
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1506
   Biowin6 (MITI Non-Linear Model):   0.9863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1781
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  0.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8665 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.6
      Log Koc:  2.764 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.894 (BCF = 784.3)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+004  hours   (1200 days)
    Half-Life from Model Lake : 3.143E+005  hours   (1.31E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.19            6.78         1000       
   Water     4.59            360          1000       
   Soil      33.8            720          1000       
   Sediment  61.4            3.24e+003    0          
     Persistence Time: 1.23e+003 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

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

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

Generate Leads

Want to comment
on this record?

Stearoylglycerol

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

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

Stearoylglycerol

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?