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hexitol

ChemSpider ID: 440
Molecular Formula: C₆H₁₄O₆
Average mass: 182.171997 Da
Monoisotopic mass: 182.078995 Da
Systematic name

Hexitol
SMILES and InChIs

SMILES:

OC(C(O)CO)C(O)C(O)CO Copied

Std. InChI:

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 Copied

Std. InChIKey:

FBPFZTCFMRRESA-UHFFFAOYSA-N Copied
Cite this record
CSID:440, http://www.chemspider.com/Chemical-Structure.440.html (accessed 18:45, Jun 19, 2013) Copied

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

1,2,3,4,5,6-HEXANEHEXOL

1,2,3,4,5,6-Hexanhexol

69-65-8 [RN]

hexitol [ACD/IUPAC Name]

200-061-5 [EINECS]

200-711-8 [EINECS]

210-165-2 [EINECS]

3,3'-Oxydi(1,2-propanediol) [ACD/IUPAC Name]

488-45-9 [RN]

50-70-4 [RN]

More...

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

17781_FLUKA [DBID]

CPD-369 [DBID]

CPD-378 [DBID]

M0781_SIGMA [DBID]

NCI-C50362 [DBID]

NCIOpen2_007793 [DBID]

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Properties

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

Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  -4.67 Vitas-M STL139313

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

ACD/LogP:	-3.262	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-3.26	ACD/LogD (pH 7.4):	-3.26
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):	1.00
#H bond acceptors:	6	#H bond donors:	6
#Freely Rotating Bonds:	11	Polar Surface Area:	121.38 Å²
Index of Refraction:	1.597	Molar Refractivity:	38.89 cm³
Molar Volume:	114.118 cm³	Polarizability:	15.417 10^-24cm³
Surface Tension:	99.8960037231445 dyne/cm	Density:	1.596 g/cm³
Flash Point:	292.497 °C	Enthalpy of Vaporization:	87.805 kJ/mol
Boiling Point:	494.865 °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) =  -3.01
    Log Kow (Exper. database match) =  -2.20
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -3.10
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -2.47
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -3.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    BP  (exp database):  290-295 @ 3.5 mm Hg deg C
    Subcooled liquid VP: 6.94E-008 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: -3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.75e+006 mg/L (30 deg C)
        Exper. Ref:  MULLIN,JW (1972)
     Water Sol (Exper. database match) =  2.16e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3.1e+004 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2750000.00
       Exper. Ref:  MULLIN,JW (1972)
    Wat Sol (Exper. database match) =  216000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  31000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-013  atm-m3/mole
   Group Method:   2.94E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (exp database)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6132
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7564  (days        )
   Biowin4 (Primary Survey Model) :   4.3616  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0331
   Biowin6 (MITI Non-Linear Model):   0.9771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0212
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 7.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  6.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.000526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9721 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  7.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+009  hours   (4.535E+007 days)
    Half-Life from Model Lake : 1.187E+010  hours   (4.948E+008 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       0.0042          5.14         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.56
Other Enzymes	NA, neuraminidase	1a4g	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00

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hexitol

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hexitol

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