ChemSpider 2D Image | (4R,5R,6R,7R)-4,6,7,8-Tetrahydroxy-5-methoxy-2-oxooctanoic acid | C9H16O8

(4R,5R,6R,7R)-4,6,7,8-Tetrahydroxy-5-methoxy-2-oxooctanoic acid

  • Molecular FormulaC9H16O8
  • Average mass252.219 Da
  • Monoisotopic mass252.084518 Da
  • ChemSpider ID169071
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R,5R,6R,7R)-4,6,7,8-Tetrahydroxy-5-methoxy-2-oxooctanoic acid [ACD/IUPAC Name]
(4R,5R,6R,7R)-4,6,7,8-Tetrahydroxy-5-methoxy-2-oxooctansäure [German] [ACD/IUPAC Name]
Acide (4R,5R,6R,7R)-4,6,7,8-tétrahydroxy-5-méthoxy-2-oxooctanoïque [French] [ACD/IUPAC Name]
D-manno-2-Octulosonic acid, 3-deoxy-5-O-methyl- [ACD/Index Name]
111187-87-2 [RN]
3-DEOXY-5-O-METHYLMANNO-02-OCTOLUSONIC ACID
3-Deoxy-5-O-methylmanno-2-octolusonic acid
3-deoxy-5-O-methyl-manno-2-octulosonic acid
3-Methyl-kdo

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 215.8±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.42
ACD/LogD (pH 5.5): -5.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 166.7±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) =  -3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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: -3.64 (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 :   1.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.434E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.64  (KowWin est)
  Log Kaw used:  -17.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9877
   Biowin2 (Non-Linear Model)     :   0.7525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6376  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3775  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6855
   Biowin6 (MITI Non-Linear Model):   0.6830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6057
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  7.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8126 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.946E+015  hours   (2.061E+014 days)
    Half-Life from Model Lake : 5.396E+016  hours   (2.248E+015 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       7.03e-009       3.3          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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