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- 5 of 5 defined stereocentres

6-Deoxy-6-iodo-β-D-glucopyranose

ChemSpider ID: 10236782
Molecular Formula: C₆H₁₁IO₅
Monoisotopic mass: 289.965118 Da
Systematic name

6-Deoxy-6-iodo-β-D-glucopyranose
SMILES and InChIs

SMILES:

O[C@H]1[C@H](O)[C@@H](CI)O[C@@H](O)[C@@H]1O Copied

Std. InChI:

InChI=1S/C6H11IO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 Copied

Std. InChIKey:

HOPLQCPVSBDZRN-VFUOTHLCSA-N Copied

ChemSpider Searches

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

ACD/LogP:	0.643	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.64	ACD/LogD (pH 7.4):	0.64
ACD/BCF (pH 5.5):	1.81	ACD/BCF (pH 7.4):	1.81
ACD/KOC (pH 5.5):	53.31	ACD/KOC (pH 7.4):	53.31
#H bond acceptors:	5	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	90.15 Å²
Index of Refraction:	1.705	Molar Refractivity:	48.689 cm³
Molar Volume:	125.336 cm³	Polarizability:	19.302 10^-24cm³
Surface Tension:	75.963996887207 dyne/cm	Density:	2.314 g/cm³
Flash Point:	209.348 °C	Enthalpy of Vaporization:	78.159 kJ/mol
Boiling Point:	422.545 °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) =  -1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-009  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  4.204e+005
       log Kow used: -1.73 (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 :   1.98E-014  atm-m3/mole
   Group Method:   2.45E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.040E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8970
   Biowin2 (Non-Linear Model)     :   0.4829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9373  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6069
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3331
 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):  7.95E-006 Pa (5.96E-008 mm Hg)
  Log Koa (Koawin est  ): 10.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.00565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0340 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (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: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.036E+010  hours   (2.098E+009 days)
    Half-Life from Model Lake : 5.494E+011  hours   (2.289E+010 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       7.84e-006       5.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr