InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	388323
Empirical Formula:	C₁₂H₂₂O₁₁
Molecular Weight:	342.2965
Nominal Mass:	342 Da
Average Mass:	342.2965 Da
Monoisotopic Mass:	342.116212 Da

Systematic Name:

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

SMILES:

O[C@H]2[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](OC(O)[C@@H]2O)CO Copy

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 Copy

InChIKey:

GUBGYTABKSRVRQ-CUHNMECIBM

Std. InChI:

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 Copy

Std. InChIKey:

GUBGYTABKSRVRQ-CUHNMECISA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	-3.41	# 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:	11	#H bond donors:	8
#Freely Rotating Bonds:	12	Polar Surface Area:	101.53 Å²
Index of Refraction:	1.652	Molar Refractivity:	70.8 cm³
Molar Volume:	193.6 cm³	Polarizability:	28.06 10^-24cm³
Surface Tension:	110.8 dyne/cm	Density:	1.76 g/cm³
Flash Point:	357.8 °C	Enthalpy of Vaporization:	112.36 kJ/mol
Boiling Point:	667.9 °C at 760 mmHg	Vapour Pressure:	1.08E-20 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-017  (Modified Grain method)
    MP  (exp database):  254 deg C
    Subcooled liquid VP: 1.67E-014 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: -5.12 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.22e+004 mg/L (20 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) =  52200.00
       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 :   4.47E-022  atm-m3/mole
   Group Method:   9.81E-045  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.12  (KowWin est)
  Log Kaw used:  -19.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6965  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3603  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2106
   Biowin6 (MITI Non-Linear Model):   0.4800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5729
 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):  2.23E-012 Pa (1.67E-014 mm Hg)
  Log Koa (Koawin est  ): 14.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+006 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.9146 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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: -5.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+018  hours   (1.01E+017 days)
    Half-Life from Model Lake : 2.644E+019  hours   (1.102E+018 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       1.4e-006        1.48         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

MeSH

SimBioSys LASSO