ChemSpider 2D Image | (2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl trihydrogen diphosphate | C6H14O12P2

(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl trihydrogen diphosphate

  • Molecular FormulaC6H14O12P2
  • Average mass340.116 Da
  • Monoisotopic mass339.996063 Da
  • ChemSpider ID166203

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl trihydrogen diphosphate [ACD/IUPAC Name]
(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
55780-80-8 [RN]
D-myo-Inositol, 1-(trihydrogen diphosphate)
HYDROXY-[(2R,3S,5R,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY-PHOSPHORYL]OXYPHOSPHONIC ACID
Inositol-1-pyrophosphate
myo-Inositol-1-pyrophosphate

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

Density: 2.2±0.1 g/cm3
Boiling Point: 622.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 330.3±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.96
ACD/LogD (pH 5.5): -9.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 234 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 145.9±5.0 dyne/cm
Molar Volume: 157.7±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) =  -4.91

 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: -4.91 (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 :   2.61E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.219E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.91  (KowWin est)
  Log Kaw used:  -25.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3793
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2474  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5806
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7366
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 21.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.83E+008 
   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 = 112.6510 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 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    :  4307
      Log Koc:  3.634 

 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: -4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+024  hours   (1.724E+023 days)
    Half-Life from Model Lake : 4.513E+025  hours   (1.88E+024 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       6.08e-017       2.28         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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