ChemSpider 2D Image | (4R,5R,6R,7R)-5-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-4,6,7,8-tetrahydroxy-2-oxooctanoic acid | C14H24O12

(4R,5R,6R,7R)-5-[(6-Deoxy-α-L-mannopyranosyl)oxy]-4,6,7,8-tetrahydroxy-2-oxooctanoic acid

  • Molecular FormulaC14H24O12
  • Average mass384.333 Da
  • Monoisotopic mass384.126770 Da
  • ChemSpider ID111968

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4R,5R,6R,7R)-5-[(6-Deoxy-α-L-mannopyranosyl)oxy]-4,6,7,8-tetrahydroxy-2-oxooctanoic acid [ACD/IUPAC Name]
(4R,5R,6R,7R)-5-[(6-Desoxy-α-L-mannopyranosyl)oxy]-4,6,7,8-tetrahydroxy-2-oxooctansäure [German] [ACD/IUPAC Name]
Acide (4R,5R,6R,7R)-5-[(6-désoxy-α-L-mannopyranosyl)oxy]-4,6,7,8-tétrahydroxy-2-oxooctanoïque [French] [ACD/IUPAC Name]
D-manno-2-Octulosonic acid, 3-deoxy-5-O-(6-deoxy-α-L-mannopyranosyl)- [ACD/Index Name]
3-Deoxy-5-O-rhamnopyranosyl-2-octulopyranosonate
3-Deoxy-5-O-α-L-rhamnopyranosyl-D-manno-2-octulopyranosonate
3-Drmop
96304-96-0 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 772.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 281.1±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -5.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 98.2±5.0 dyne/cm
Molar Volume: 231.9±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) =  -6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-018  (Modified Grain method)
    Subcooled liquid VP: 7.92E-016 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: -6.22 (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 :   9.30E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.333E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.22  (KowWin est)
  Log Kaw used:  -23.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0537
   Biowin2 (Non-Linear Model)     :   0.3015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8169  (days        )
   Biowin4 (Primary Survey Model) :   4.5655  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8396
   Biowin6 (MITI Non-Linear Model):   0.3125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9440
 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):  1.06E-013 Pa (7.92E-016 mm Hg)
  Log Koa (Koawin est  ): 17.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+007 
       Octanol/air (Koa) model:  3.89E+004 
   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 = 131.6773 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 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    :  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: -6.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+022  hours   (5.143E+020 days)
    Half-Life from Model Lake : 1.346E+023  hours   (5.61E+021 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       2.23e-008       1.95         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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