ChemSpider 2D Image | (1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl tris[dihydrogen (phosphate)] | C6H15O15P3

(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl tris[dihydrogen (phosphate)]

  • Molecular FormulaC6H15O15P3
  • Average mass420.096 Da
  • Monoisotopic mass419.962372 Da
  • ChemSpider ID388562
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl tris[dihydrogen (phosphate)] [ACD/IUPAC Name]
(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexantriyltris[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]
1,2,3,4,5,6-Cyclohexanehexol, 1,2,4-tris(dihydrogen phosphate), (1R,2R,3S,4R,5R,6S)- [ACD/Index Name]
Tris[dihydrogéno(phosphate)] de (1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxy-1,2,4-cyclohexanetriyle [French] [ACD/IUPAC Name]
Inositol 1,4,5-trisphosphic acid
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid
{[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
1,4,5-InsP3
1,4,5-IP3
More...

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

C01245 [DBID]
CHEBI:16595 [DBID]
CMC_10501 [DBID]
CMC_11728 [DBID]
CMC_11837 [DBID]
CMC_12664 [DBID]
CMC_12735 [DBID]
CMC_6811 [DBID]
CMC_7228 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 877.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.9±6.0 kJ/mol
Flash Point: 484.5±37.1 °C
Index of Refraction: 1.636
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -9.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 290 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 153.0±5.0 dyne/cm
Molar Volume: 186.7±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) =  -5.89

 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):  1e+006
       log Kow used: -5.89 (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 :   2.36E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.89  (KowWin est)
  Log Kaw used:  -38.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.5979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0204
   Biowin6 (MITI Non-Linear Model):   0.0006
 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  ): 32.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.28E+019 
   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 = 212.5819 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  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: -5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.085E+036  hours   (2.119E+035 days)
    Half-Life from Model Lake : 5.547E+037  hours   (2.311E+036 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       5.5e-029        1.21         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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