ChemSpider 2D Image | 3,6-Dideoxy-3-{[(2S)-2,3-dihydroxypropanoyl]amino}-D-glucose | C9H17NO7

3,6-Dideoxy-3-{[(2S)-2,3-dihydroxypropanoyl]amino}-D-glucose

  • Molecular FormulaC9H17NO7
  • Average mass251.234 Da
  • Monoisotopic mass251.100494 Da
  • ChemSpider ID164857

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,6-Dideoxy-3-{[(2S)-2,3-dihydroxypropanoyl]amino}-D-glucose [ACD/IUPAC Name]
3,6-Didesoxy-3-{[(2S)-2,3-dihydroxypropanoyl]amino}-D-glucose [German] [ACD/IUPAC Name]
3,6-Didésoxy-3-{[(2S)-2,3-dihydroxypropanoyl]amino}-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 3,6-dideoxy-3-[[(2S)-2,3-dihydroxy-1-oxopropyl]amino]- [ACD/Index Name]
(S)-2,3-Dihydroxy-N-((2R,3S,4S,5R)-2,4,5-trihydroxy-1-oxohexan-3-yl)propanamide
3,6-DD-3-Gag
3,6-dideoxy-3-(L-glyceroylamino)-D-glucose
74240-45-2 [RN]
D-Glucose, 3,6-dideoxy-3-((2,3-dihydroxy-1-oxopropyl)amine)-, (S)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 693.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 147 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 169.8±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) =  -4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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: -4.62 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.612E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.62  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9164
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4119  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5346  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1049
   Biowin6 (MITI Non-Linear Model):   0.9796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1718
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 6.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1835 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 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: -4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.361E+009  hours   (3.484E+008 days)
    Half-Life from Model Lake : 9.121E+010  hours   (3.8E+009 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       0.152           2.35         1000       
   Water     37.4            208          1000       
   Soil      62.4            416          1000       
   Sediment  0.0646          1.87e+003    0          
     Persistence Time: 320 hr

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