InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

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Search term: HEBKCHPVOIAQTA-SCDXWVJYBA
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Inherent Properties, Identifiers and References

ChemSpider ID:	6646
Empirical Formula:	C₅H₁₂O₅
Molecular Weight:	152.1458
Nominal Mass:	152 Da
Average Mass:	152.1458 Da
Monoisotopic Mass:	152.068473 Da

Systematic Name:

(2S,4R)-pentane-1,2,3,4,5-pentol

SMILES:

O[C@H](CO)[C@H](O)[C@@H](O)CO

InChI:

InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

InChIKey:

HEBKCHPVOIAQTA-SCDXWVJYBA

Std. InChI:

InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

Std. InChIKey:

HEBKCHPVOIAQTA-SCDXWVJYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 92-96

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Specific Gravity: 1.515

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

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

(2R,3r,4S)-1,2,3,4,5-Pentanepentol

(2R,3r,4S)-1,2,3,4,5-Pentanpentol

(2R,3r,4S)-pentane-1,2,3,4,5-pentol

D-Xylitol

Xylitol [USAN]

xylo-Pentane-1,2,3,4,5-pentol

12426-00-5 [RN]

1720523 [Beilstein]

201-788-0 [EINECS/ELINCS]

7643-75-6 [RN]

More...

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:	-3.77	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-3.77	ACD/LogD (pH 7.4):	-3.77
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	5	#H bond donors:	5
#Freely Rotating Bonds:	9	Polar Surface Area:	46.15 Å²
Index of Refraction:	1.57	Molar Refractivity:	32.76 cm³
Molar Volume:	99.7 cm³	Polarizability:	12.98 10^-24cm³
Surface Tension:	89.6 dyne/cm	Density:	1.525 g/cm³
Flash Point:	261.9 °C	Enthalpy of Vaporization:	87.76 kJ/mol
Boiling Point:	494.5 °C at 760 mmHg	Vapour Pressure:	7.47E-12 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00196  (Modified Grain method)
    MP  (exp database):  103 deg C
    BP  (exp database):  216 deg C
    Subcooled liquid VP: 0.0113 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: -2.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.42e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  642000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   1.09E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4688
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6628  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2755  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0120
   Biowin6 (MITI Non-Linear Model):   0.9762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0543
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 6.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  8.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5595 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000116 (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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.815E+007  hours   (2.006E+006 days)
    Half-Life from Model Lake : 5.252E+008  hours   (2.188E+007 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       0.000528        6.49         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 10, 0, 0, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.58
Other Enzymes	NA, neuraminidase	1a4g	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.02
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	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
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	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