ChemSpider 2D Image | 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid | C8H15O11P

8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid

  • Molecular FormulaC8H15O11P
  • Average mass318.172 Da
  • Monoisotopic mass318.035187 Da
  • ChemSpider ID13085535

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5R,6R,7R)-4,5,6,7-Tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid [ACD/IUPAC Name]
(4R,5R,6R,7R)-4,5,6,7-Tetrahydroxy-2-oxo-8-(phosphonooxy)octansäure [German] [ACD/IUPAC Name]
8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid
Acide (4R,5R,6R,7R)-4,5,6,7-tétrahydroxy-2-oxo-8-(phosphonooxy)octanoïque [French] [ACD/IUPAC Name]
D-manno-2-Octulosonic acid, 3-deoxy-, 8-(dihydrogen phosphate) [ACD/Index Name]
2-dehydro-3-deoxy-D-octonate 8-phosphate
3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
3-deoxy-d-manno-2-octulosonic acid 8-phosphate
3-deoxy-D-manno-octulosonate 8-phosphate
3-deoxy-d-manno-octulosonic acid 8-phosphate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 729.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 395.0±35.7 °C
Index of Refraction: 1.605
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -4.34
ACD/LogD (pH 5.5): -9.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 118.6±3.0 dyne/cm
Molar Volume: 169.4±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) =  -4.89

 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: -4.89 (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 :   5.31E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.624E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.89  (KowWin est)
  Log Kaw used:  -25.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3037
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5005  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2921  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.2595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9425
 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  ): 20.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.46E+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 =  89.1618 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 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    :  4852
      Log Koc:  3.686 

 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: -4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+024  hours   (8.195E+022 days)
    Half-Life from Model Lake : 2.146E+025  hours   (8.94E+023 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       1.85e-016       2.88         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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