ChemSpider 2D Image | Methyl 3-amino-2,3,6-trideoxyhexopyranoside | C7H15NO3

Methyl 3-amino-2,3,6-trideoxyhexopyranoside

  • Molecular FormulaC7H15NO3
  • Average mass161.199 Da
  • Monoisotopic mass161.105194 Da
  • ChemSpider ID236853

More details:

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

3-Amino-2,3,6-tridésoxyhexopyranoside de méthyle [French] [ACD/IUPAC Name]
Hexopyranoside, methyl 3-amino-2,3,6-trideoxy- [ACD/Index Name]
Methyl 3-amino-2,3,6-trideoxyhexopyranoside [ACD/IUPAC Name]
Methyl-3-amino-2,3,6-tridesoxyhexopyranosid [German] [ACD/IUPAC Name]
18977-92-9 [RN]
34598-18-0 [RN]
4-amino-6-methoxy-2-methyloxan-3-ol
54623-23-3 [RN]
67737-60-4 [RN]
Methyldaunosamine
More...

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

NCI60_000245 [DBID]
NSC110345 [DBID]
NSC224966 [DBID]
NSC240016 [DBID]
NSC301729 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 114.5±27.3 °C
Index of Refraction: 1.487
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 142.3±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000943  (Modified Grain method)
    Subcooled liquid VP: 0.00171 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: -1.57 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -11.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2886
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7684  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5003
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5103
 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):  0.228 Pa (0.00171 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000475 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4076 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000763 (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: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+010  hours   (9.443E+008 days)
    Half-Life from Model Lake : 2.472E+011  hours   (1.03E+010 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       7.73e-007       3.04         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


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