ChemSpider 2D Image | Trehalulose | C12H22O11

Trehalulose

  • Molecular FormulaC12H22O11
  • Average mass342.297 Da
  • Monoisotopic mass342.116211 Da
  • ChemSpider ID142366

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-O-α-D-Glucopyranosyl-D-fructose [ACD/IUPAC Name]
1-O-α-D-Glucopyranosyl-D-fructose [German] [ACD/IUPAC Name]
1-O-α-D-Glucopyranosyl-D-fructose [French] [ACD/IUPAC Name]
257-183-7 [EINECS]
51411-23-5 [RN]
D-Fructose, 1-O-α-D-glucopyranosyl- [ACD/Index Name]
Trehalulose
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexan-2-one
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H39U51DD7Q [DBID]
UNII:H39U51DD7Q [DBID]
UNII-H39U51DD7Q [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 780.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.1 mmHg at 25°C
    Enthalpy of Vaporization: 129.4±6.0 kJ/mol
    Flash Point: 290.8±26.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 8
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -3.49
    ACD/LogD (pH 5.5): -3.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 197 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 105.0±5.0 dyne/cm
    Molar Volume: 202.0±5.0 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) =  -4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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: -4.01 (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 :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.01  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1665
   Biowin2 (Non-Linear Model)     :   0.4449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6827  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3478  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1620
   Biowin6 (MITI Non-Linear Model):   0.8373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7695
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9977 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 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: -4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.145E+014  hours   (3.394E+013 days)
    Half-Life from Model Lake : 8.885E+015  hours   (3.702E+014 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       0.00293         2.14         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 385 hr

    Click to predict properties on the Chemicalize site


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