ChemSpider 2D Image | Desosamine | C8H17NO3

Desosamine

  • Molecular FormulaC8H17NO3
  • Average mass175.225 Da
  • Monoisotopic mass175.120850 Da
  • ChemSpider ID147813
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3,4,6-Trideoxy-3-(dimethylamino)-D-xylo-hexose [ACD/IUPAC Name]
3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose
3,4,6-Tridesoxy-3-(dimethylamino)-D-xylo-hexose [German] [ACD/IUPAC Name]
3,4,6-Tridésoxy-3-(diméthylamino)-D-xylo-hexose [French] [ACD/IUPAC Name]
3NR0662443
Desosamine [Wiki]
D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)- [ACD/Index Name]
(2R,3S,5R)-3-dimethylamino-2,5-dihydroxyhexanal
(2R,3S,5R)-3-dimethylamino-2,5-dihydroxy-hexanal
More...

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

CHEBI:32540 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 298.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 134.4±27.3 °C
Index of Refraction: 1.482
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 61 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 161.3±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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: -1.74 (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
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -7.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0610
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8994  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7383
   Biowin6 (MITI Non-Linear Model):   0.8275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5610
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 5.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3128 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+006  hours   (5.418E+004 days)
    Half-Life from Model Lake : 1.419E+007  hours   (5.911E+005 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       0.0131          1.33         1000       
   Water     39.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 553 hr




                    

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