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Search term: WQZGKKKJIJFFOK-ZNVMLXAYBI
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Inherent Properties, Identifiers and References
ChemSpider ID: 9205584
Empirical Formula: C6H12O6
Molecular Weight: 180.1559
Nominal Mass: 180 Da
Average Mass: 180.1559 Da
Monoisotopic Mass: 180.063388 Da
Systematic Name: (3R,4S,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES: O[C@H]1[C@H](O)[C@@H](OC(O)[C@@H]1O)CO
InChI: InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4​-,5+,6?/m0/s1
InChIKey: WQZGKKKJIJFFOK-ZNVMLXAYBI
Std. InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,​4-,5+,6?/m0/s1
Std. InChIKey: WQZGKKKJIJFFOK-ZNVMLXAYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: -1.88 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): -1.88 ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 2.26 ACD/KOC (pH 7.4): 2.26
#H bond acceptors: 6 #H bond donors: 5
#Freely Rotating Bonds: 6 Polar Surface Area: 55.38 Å2
Index of Refraction: 1.635 Molar Refractivity: 37.25 cm3
Molar Volume: 104 cm3 Polarizability: 14.76 10-24cm3
Surface Tension: 81.7 dyne/cm Density: 1.732 g/cm3
Flash Point: 202.2 °C Enthalpy of Vaporization: 76.63 kJ/mol
Boiling Point: 410.8 °C at 760 mmHg Vapour Pressure: 1.83E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.89
    Log Kow (Exper. database match) =  -3.24
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    VP  (exp database):  8.02E-14 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+006 mg/L (30 deg C)
        Exper. Ref:  MULLIN,JW (1972)
     Water Sol (Exper. database match) =  5e+005 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) =  1200000.00
       Exper. Ref:  MULLIN,JW (1972)
    Wat Sol (Exper. database match) =  500000.00
       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 :   9.72E-015  atm-m3/mole
   Group Method:   1.62E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.24  (exp database)
  Log Kaw used:  -12.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1081
   Biowin2 (Non-Linear Model)     :   0.9315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5922  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0950
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4659
 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):  1.07E-011 Pa (8.02E-014 mm Hg)
  Log Koa (Koawin est  ): 9.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+005 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3877 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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: -3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  9.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.085E+010  hours   (3.369E+009 days)
    Half-Life from Model Lake :  8.82E+011  hours   (3.675E+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       5.42e-007       2.46         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr