InChI=1/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2

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Search term: HEBVRGOICSSBQA-UHFFFAOYAK
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Inherent Properties, Identifiers and References

ChemSpider ID:	278183
Empirical Formula:	C₁₂H₂₂O₁₀
Molecular Weight:	326.2971
Nominal Mass:	326 Da
Average Mass:	326.2971 Da
Monoisotopic Mass:	326.121297 Da

Systematic Name:

2-[4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES:

O(C1C(OCC(O)C1O)CO)C2OC(C(O)C(O)C2O)CO

InChI:

InChI=1/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2

InChIKey:

HEBVRGOICSSBQA-UHFFFAOYAK

Std. InChI:

InChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2

Std. InChIKey:

HEBVRGOICSSBQA-UHFFFAOYSA-N

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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:	-3.82	# of Rule of 5 Violations:	2
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:	10	#H bond donors:	7
#Freely Rotating Bonds:	11	Polar Surface Area:	92.3 Å²
Index of Refraction:	1.626	Molar Refractivity:	69.29 cm³
Molar Volume:	195.6 cm³	Polarizability:	27.46 10^-24cm³
Surface Tension:	96.5 dyne/cm	Density:	1.66 g/cm³
Flash Point:	342.9 °C	Enthalpy of Vaporization:	108.75 kJ/mol
Boiling Point:	643.3 °C at 760 mmHg	Vapour Pressure:	2.9E-19 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 2.8E-013 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: -4.41 (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 :   1.22E-020  atm-m3/mole
   Group Method:   1.69E-041  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.41  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5719  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2539  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1043
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2807
 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):  3.73E-011 Pa (2.8E-013 mm Hg)
  Log Koa (Koawin est  ): 13.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+004 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.8370 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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    :  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: -4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.669E+016  hours   (3.612E+015 days)
    Half-Life from Model Lake : 9.457E+017  hours   (3.94E+016 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       2.16e-006       1.98         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, 6, 0, 0, 7, 14, 0, 0, 15, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.89
Other Enzymes	NA, neuraminidase	1a4g	0.04
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
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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Trypsin	1bju	0.00