ChemSpider 2D Image | (6R)-5-Acetamido-2,6-anhydro-6-{(1R,2S)-3-[(4-azido-2-nitrophenyl)sulfanyl]-1,2-dihydroxypropyl}-3,5-dideoxy-L-threo-hex-2-enonic acid | C17H19N5O9S

(6R)-5-Acetamido-2,6-anhydro-6-{(1R,2S)-3-[(4-azido-2-nitrophenyl)sulfanyl]-1,2-dihydroxypropyl}-3,5-dideoxy-L-threo-hex-2-enonic acid

  • Molecular FormulaC17H19N5O9S
  • Average mass469.426 Da
  • Monoisotopic mass469.090332 Da
  • ChemSpider ID169140
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6R)-5-Acetamido-2,6-anhydro-6-{(1R,2S)-3-[(4-azido-2-nitrophenyl)sulfanyl]-1,2-dihydroxypropyl}-3,5-dideoxy-L-threo-hex-2-enonic acid [ACD/IUPAC Name]
(6R)-5-Acetamido-2,6-anhydro-6-{(1R,2S)-3-[(4-azido-2-nitrophenyl)sulfanyl]-1,2-dihydroxypropyl}-3,5-didesoxy-L-threo-hex-2-enonsäure [German] [ACD/IUPAC Name]
Acide (6R)-5-acétamido-2,6-anhydro-6-{(1R,2S)-3-[(4-azido-2-nitrophényl)sulfanyl]-1,2-dihydroxypropyl}-3,5-didésoxy-L-thréo-hex-2-énonique [French] [ACD/IUPAC Name]
D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-9-S-(4-azido-2-nitrophenyl)-3,5-dideoxy-9-thio- [ACD/Index Name]
(4S,5R,6R)-5-acetamido-6-[(1S,2S)-3-(4-azido-2-nitro-3,5-ditritio-phen yl)sulfanyl-1,2-dihydroxy-pro
112848-77-8 [RN]
132406-95-2 [RN]
5-(acetylamino)-2,6-anhydro-9-s-(4-azido-2-nitrophenyl)-3,5-dideoxy-9-thio-d-glycero-d-galacto-non-2-enonic acid
9-Panp-2,3-D-nana
9-S-(4-azido-2-nitrophenyl)-5-acetamido-2,6-anhydro-2,3,5,9-tetradeoxy-9-thioglycerogalactonon-2-eno
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  903.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-029  (Modified Grain method)
    Subcooled liquid VP: 1.82E-025 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: -7.45 (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
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-035 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.45  (KowWin est)
  Log Kaw used:  -32.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7716  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6825
 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):  2.43E-023 Pa (1.82E-025 mm Hg)
  Log Koa (Koawin est  ): 24.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+017 
       Octanol/air (Koa) model:  1.05E+012 
   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 = 114.4990 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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: -7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.287E+030  hours   (2.619E+029 days)
    Half-Life from Model Lake : 6.858E+031  hours   (2.858E+030 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       7.4e-008        1.53         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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