ChemSpider 2D Image | O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-(thiophosphonooxy)-1,2-cyclohexanediyl] bis[dihydrogen (phosphorothioate)] | C6H15O12P3S3

O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-(thiophosphonooxy)-1,2-cyclohexanediyl] bis[dihydrogen (phosphorothioate)]

  • Molecular FormulaC6H15O12P3S3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289294
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

Bis[dihydrogéno(phosphorothioate)] de O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-trihydroxy-5-(thiophosphonooxy)-1,2-cyclohexanediyle] [French] [ACD/IUPAC Name]
O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-(thiophosphonooxy)-1,2-cyclohexandiyl]bis[dihydrogen(phosphorothioat)] [German] [ACD/IUPAC Name]
O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-(thiophosphonooxy)-1,2-cyclohexanediyl] bis[dihydrogen (phosphorothioate)] [ACD/IUPAC Name]
Phosphorothioic acid, O-[(1S,2R,3S,4S,5R,6S)-3,4-bis[(dihydroxyphosphinothioyl)oxy]-2,5,6-trihydroxycyclohexyl] ester [ACD/Index Name]
113596-09-1 [RN]
DL-myo-Inositol, 1,4,5-tris(dihydrogen phosphorothioate)
inositol 1,4,5-triphosphorothioate
Insps3
myo-Inositol 1,4,5-trisphosphorothioate

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  8.804e+004
       log Kow used: -2.21 (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:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.21  (KowWin est)
  Log Kaw used:  -29.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.4286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4711
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.26E+015 
   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 = 318.4419 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.184 Min
   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    :  3.294E+004
      Log Koc:  4.518 

 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: -2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+028  hours   (1.79E+027 days)
    Half-Life from Model Lake : 4.685E+029  hours   (1.952E+028 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       4.09e-021       0.806        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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