ChemSpider 2D Image | (6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-{[(4-ethylphenyl)sulfonyl]amino}-6-[(1R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid | C19H26N2O9S

(6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-{[(4-ethylphenyl)sulfonyl]amino}-6-[(1R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid

  • Molecular FormulaC19H26N2O9S
  • Average mass458.483 Da
  • Monoisotopic mass458.135895 Da
  • ChemSpider ID8290868

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-{[(4-ethylphenyl)sulfonyl]amino}-6-[(1R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid [ACD/IUPAC Name]
(6R)-5-Acetamido-2,6-anhydro-3,4,5-tridesoxy-4-{[(4-ethylphenyl)sulfonyl]amino}-6-[(1R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonsäure [German] [ACD/IUPAC Name]
Acide (6R)-5-acétamido-2,6-anhydro-3,4,5-tridésoxy-4-{[(4-éthylphényl)sulfonyl]amino}-6-[(1R)-1,2,3-trihydroxypropyl]-L-thréo-hex-2-énonique [French] [ACD/IUPAC Name]
D-galacto-Non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[[(4-ethylphenyl)sulfonyl]amino]-, (8ξ)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 303.5±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-022  (Modified Grain method)
    Subcooled liquid VP: 2.6E-019 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):  1570
       log Kow used: -1.62 (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:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -23.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9956
   Biowin2 (Non-Linear Model)     :   0.5827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8928  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3275
 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):  3.47E-017 Pa (2.6E-019 mm Hg)
  Log Koa (Koawin est  ): 21.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+010 
       Octanol/air (Koa) model:  1.17E+009 
   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 = 124.9136 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+022  hours   (4.247E+020 days)
    Half-Life from Model Lake : 1.112E+023  hours   (4.633E+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       2.56e-005       1.44         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