ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate | C17H31O13P

(2R)-3-[(Hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate

  • Molecular FormulaC17H31O13P
  • Average mass474.394 Da
  • Monoisotopic mass474.150238 Da
  • ChemSpider ID167000

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dibutanoat [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1R)-2-[[hydroxy[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[(1-oxobutoxy)methyl]ethyl ester [ACD/Index Name]
Dibutanoate de (2R)-3-[(hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
1,2-Dibutyryl-sn-glycero-3-phosphoinositol
148504-92-1 [RN]
di-C4-PI

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 337.2±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -4.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 322.0±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) =  -1.94

 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):  4.694e+004
       log Kow used: -1.94 (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:
       Esters
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.94  (KowWin est)
  Log Kaw used:  -21.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6637
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2311  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2685  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1153
   Biowin6 (MITI Non-Linear Model):   0.6184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9113
 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  ): 19.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.4E+007 
   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 = 145.8004 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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    :  3.957E+006
      Log Koc:  6.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.836E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.696  days   
  Kb Half-Life at pH 7:       1.196  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+020  hours   (1.851E+019 days)
    Half-Life from Model Lake : 4.847E+021  hours   (2.02E+020 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       6.69e-013       1.76         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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