ChemSpider 2D Image | (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol | C12H20O10

(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrol

  • Molecular FormulaC12H20O10
  • Average mass324.281 Da
  • Monoisotopic mass324.105652 Da
  • ChemSpider ID8015926

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.14,7]tetradecan-5,6,11,12-tetrol [German] [ACD/IUPAC Name]
(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrol [ACD/IUPAC Name]
(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxyméthyl)-2,8,13,14-tétraoxatricyclo[8.2.1.14,7]tétradécane-5,6,11,12-tétrol [French] [ACD/IUPAC Name]
0U8
DFA IV
di-&β;-D-fructofuranose 2,6':2',6-dianhydride

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

Density: 1.7±0.1 g/cm3
Boiling Point: 649.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±6.0 kJ/mol
Flash Point: 346.8±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.24
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.24
Polar Surface Area: 158 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 95.6±3.0 dyne/cm
Molar Volume: 189.2±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) =  -3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-012 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: -3.30 (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 :   1.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.614E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.30  (KowWin est)
  Log Kaw used:  -19.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2118
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0683
   Biowin6 (MITI Non-Linear Model):   0.5283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0161
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 15.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2198 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 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: -3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+017  hours   (3.379E+016 days)
    Half-Life from Model Lake : 8.848E+018  hours   (3.687E+017 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       1.83e-008       2.31         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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