InChI=1/H2O3Si/c1-4(2)3/h1-2H

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Search term: IJKVHSBPTUYDLN-UHFFFAOYAA
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Inherent Properties, Identifiers and References

ChemSpider ID:	14085
Empirical Formula:	H₂O₃Si
Molecular Weight:	78.0996
Nominal Mass:	78 Da
Average Mass:	78.0996 Da
Monoisotopic Mass:	77.97732 Da

Systematic Name:

dihydroxy-oxo-silane

SMILES:

O=[Si](O)O

InChI:

InChI=1/H2O3Si/c1-4(2)3/h1-2H

InChIKey:

IJKVHSBPTUYDLN-UHFFFAOYAA

Std. InChI:

InChI=1S/H2O3Si/c1-4(2)3/h1-2H

Std. InChIKey:

IJKVHSBPTUYDLN-UHFFFAOYSA-N

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Wikipedia Article(s)

thumb|right|Annual mean sea surface silicic acid for the World Ocean Atlas [http://www.nodc.noaa.gov/OC5/WOA05/ 2005">Ocean. Data from the World Ocean Atlas [http://www.nodc.noaa.gov/OC5/WOA05/ 2005.]] Silicic acid is a general name for a family of chemical compounds of the element silicon, hydrogen, and oxygen, with the general formula _n. Some simple silicic acids have been identified in very dilute aqueous solution, such as metasilicic acid (H₂SiO₃), orthosilicic acid (H₄SiO₄, pK_a1=9.84, pK_a2=13.2 at 25°C), disilicic acid (H₂Si₂O₅), and pyrosilicic acid (H₆Si₂O₇); however in the solid state these probably condense to form polymeric silicic acids of complex structure. Silicic acids may be formed by acidification of silicate salts (such as sodium silicate) in aqueous solution. When heated they lose water to form silica gel, an active form of silicon dioxide. In the oceans, silicon exists primarily as orthosilicic acid (H₄SiO₄), and its biogeochemical cycle is regulated by the group of algae known as the diatoms. These algae polymerise the silicic acid to so-called biogenic silica, used to construct their cell walls (called frustules). Continuing research of the correlation of aluminium and Alzheimer's disease has in the last few years included the use of silicic acid in beverages, due to its abilities to both reduce aluminium uptake in the digestive system as well as cause renal excretion of aluminium. Orthosilicic acid is the form predominantly absorbed by humans and is found in numerous tissues including bone, tendons, aorta, liver and kidney. Compelling data suggest that silica is essential for health although no RDI has been established. However, deficiency induces deformities in skull and peripheral bones, poorly formed joints, reduced contents of cartilage, collagen, and disruption of mineral balance in the femur and vertebrae. Study has shown that physiological concentration of orthosilicic acid stimulates collagen type 1 synthesis and osteoblastic differentiation in human osteoblast-like cells in vitro. Choline-stabilized orthosilicic acid is bioavailable nutritional supplement. It has been shown to prevent the loss of hair tensile strength, have positive effect on skin surface and skin mechanical properties, and on brittleness of hair and nails, abate brittle nail syndrome, partially prevent femoral bone loss in the aged ovariectomized rat model, increase collagen concentration in calves , and have potential beneficial effect on bone collagen formation in osteopenic females. Read more... or Edit at Wikipedia...

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miscellaneous

Safety: WARNING: Causes silicosis, eye irritation

See Chemical Safety

Names and Synonyms

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

14807-96-6 [RN]

215-683-2 [EINECS/ELINCS]

231-716-3 [EINECS/ELINCS]

238-877-9 [EINECS/ELINCS]

Oxosilanediol

silicic acid (H_2_SiO_3_)

10193-36-9 [RN]

12673-75-5 [RN]

1343-98-2 [RN]

158296-67-4 [RN]

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Database ID(s)

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

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:	3	#H bond donors:	2
#Freely Rotating Bonds:	0	Polar Surface Area:	35.53 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

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.55E-012 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):  1e+006
       log Kow used: -1.50 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4798
   Biowin6 (MITI Non-Linear Model):   0.5673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.07E-010 Pa (1.55E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9000 E-12 cm3/molecule-sec
      Half-Life =     1.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-021 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.903E+017  hours   (1.626E+016 days)
    Half-Life from Model Lake : 4.258E+018  hours   (1.774E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.58e-008       37.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.99
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.96
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.34
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.26
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.20
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.19
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.11
Other Enzymes	NA, neuraminidase	1a4g	0.05
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.05
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Thrombin	1ba8	0.00