ChemSpider 2D Image | Fructosazine | C12H20N2O8

Fructosazine

  • Molecular FormulaC12H20N2O8
  • Average mass320.296 Da
  • Monoisotopic mass320.121979 Da
  • ChemSpider ID432000

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,3R,1'R,2'S,3'R)-1,1'-(2,5-Pyrazindiyl)di(1,2,3,4-butantetrol) [German] [ACD/IUPAC Name]
(1R,2S,3R,1'R,2'S,3'R)-1,1'-(2,5-Pyrazinediyl)di(1,2,3,4-butanetetrol) [ACD/IUPAC Name]
(1R,2S,3R,1'R,2'S,3'R)-1,1'-(2,5-Pyrazinediyl)di(1,2,3,4-butanetétrol) [French] [ACD/IUPAC Name]
(1R,2S,3R,1'R,2'S,3'R)-1,1'-pyrazine-2,5-diyldibutane-1,2,3,4-tetrol
1,2,3,4-Butanetetrol, 1,1'-(2,5-pyrazinediyl)bis-, (1R,2S,3R,1'R,2'S,3'R)- [ACD/Index Name]
13185-73-4 [RN]
Fructosazine
(1R,2S,3R)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
(1R,2S,3R)-1-{5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol
[13185-73-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS123119 [DBID]
AIDS-123119 [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: 764.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.9±3.0 kJ/mol
    Flash Point: 416.4±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -7.42
    ACD/LogD (pH 5.5): -5.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 188 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 118.3±3.0 dyne/cm
    Molar Volume: 190.6±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) =  -5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-016  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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: -5.39 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.39  (KowWin est)
  Log Kaw used:  -17.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8649
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7711  (days        )
   Biowin4 (Primary Survey Model) :   4.4212  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9414
   Biowin6 (MITI Non-Linear Model):   0.9267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1621
 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):  9.25E-012 Pa (6.94E-014 mm Hg)
  Log Koa (Koawin est  ): 12.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+005 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6122 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 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    :  129.2
      Log Koc:  2.111 

 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: -5.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+016  hours   (7.019E+014 days)
    Half-Life from Model Lake : 1.838E+017  hours   (7.657E+015 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       0.000146        3.8          1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

    Click to predict properties on the Chemicalize site


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