ChemSpider 2D Image | (4R,5S,6R,7S,8R)-5,7-Diacetamido-4,6,8-trihydroxy-2-oxononanoic acid | C13H22N2O8

(4R,5S,6R,7S,8R)-5,7-Diacetamido-4,6,8-trihydroxy-2-oxononanoic acid

  • Molecular FormulaC13H22N2O8
  • Average mass334.322 Da
  • Monoisotopic mass334.137604 Da
  • ChemSpider ID169114

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4R,5S,6R,7S,8R)-5,7-Diacetamido-4,6,8-trihydroxy-2-oxononanoic acid [ACD/IUPAC Name]
(4R,5S,6R,7S,8R)-5,7-Diacetamido-4,6,8-trihydroxy-2-oxononansäure [German] [ACD/IUPAC Name]
Acide (4R,5S,6R,7S,8R)-5,7-diacétamido-4,6,8-trihydroxy-2-oxononanoïque [French] [ACD/IUPAC Name]
D-glycero-L-galacto-2-Nonulosonic acid, 5,7-bis(acetylamino)-3,5,7,9-tetradeoxy- [ACD/Index Name]
112154-63-9 [RN]
5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-d-glycero-l-galacto-non-2-ulosonic acid
5,7-Diacetamido-3,5,7,9-tetradeoxy-glycerogalacto-nonulosonic acid
5,7-Diacetamido-tggn
5,7-Diacetylamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-nonulosonic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 771.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.0±6.0 kJ/mol
Flash Point: 420.3±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 241.1±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) =  -4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-018  (Modified Grain method)
    Subcooled liquid VP: 1.4E-015 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: -4.30 (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 :   1.03E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.30  (KowWin est)
  Log Kaw used:  -23.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5576
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1964  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5502  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4326
   Biowin6 (MITI Non-Linear Model):   0.2282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7566
 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):  1.87E-013 Pa (1.4E-015 mm Hg)
  Log Koa (Koawin est  ): 19.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+007 
       Octanol/air (Koa) model:  2.92E+006 
   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 =  88.4360 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 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: -4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+022  hours   (4.331E+020 days)
    Half-Life from Model Lake : 1.134E+023  hours   (4.724E+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       2.92e-009       2.9          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement