ChemSpider 2D Image | D-(-)-Tagatose | C6H12O6

D-(-)-Tagatose

  • Molecular FormulaC6H12O6
  • Average mass180.156 Da
  • Monoisotopic mass180.063385 Da
  • ChemSpider ID83142
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D-(-)-Tagatose
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
87-81-0 [RN]
D-(−)-tagatose
D-Lyxo-2-Hexulose
D-lyxo-hex-2-ulose
D-tagatose [ACD/Index Name] [ACD/IUPAC Name]
D-Tagatose [German] [ACD/Index Name] [ACD/IUPAC Name]
D-Tagatose [French] [ACD/Index Name] [ACD/IUPAC Name]
keto-D-tagatose
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:16443 [DBID]
ZINC02504706 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 551.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 301.5±26.6 °C
Index of Refraction: 1.574
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.85
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 118 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 92.7±3.0 dyne/cm
Molar Volume: 113.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-009  (Modified Grain method)
    MP  (exp database):  165 deg C
    Subcooled liquid VP: 1.43E-007 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):  9.769e+005
       log Kow used: -1.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.6e+005 mg/L (17 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) =  360000.00
       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 :   1.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -5.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4623
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5784  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0464
   Biowin6 (MITI Non-Linear Model):   0.9768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6624
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 3.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  1.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2806 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5696  hours   (237.3 days)
    Half-Life from Model Lake : 6.225E+004  hours   (2594 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.724           4.56         1000       
   Water     41.8            208          1000       
   Soil      57.4            416          1000       
   Sediment  0.0724          1.87e+003    0          
     Persistence Time: 254 hr




                    

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