ChemSpider 2D Image | alpha-D-Glucopyranosyl 4-amino-4-deoxy-alpha-D-glucopyranoside | C12H23NO10

α-D-Glucopyranosyl 4-amino-4-deoxy-α-D-glucopyranoside

  • Molecular FormulaC12H23NO10
  • Average mass341.312 Da
  • Monoisotopic mass341.132202 Da
  • ChemSpider ID171609
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

4-Amino-4-désoxy-α-D-glucopyranoside de α-D-glucopyranosyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, α-D-glucopyranosyl 4-amino-4-deoxy-
α-D-Glucopyranoside, α-D-glucopyranosyl 4-amino-4-deoxy- [ACD/Index Name]
α-D-Glucopyranosyl 4-amino-4-deoxy-α-D-glucopyranoside [ACD/IUPAC Name]
α-D-Glucopyranosyl-4-amino-4-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
4-amino-4-deoxytrehalose
4-Trehalosamine
51855-99-3 [RN]
a-D-Glucopyranoside, a-D-glucopyranosyl4-amino-4-deoxy-
Trehalose, 4-amino-4-deoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS187885 [DBID]
AIDS-187885 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 671.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 112.9±6.0 kJ/mol
Flash Point: 360.0±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -6.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 105.9±5.0 dyne/cm
Molar Volume: 199.9±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) =  -7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-014 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: -7.15 (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 :   1.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.15  (KowWin est)
  Log Kaw used:  -22.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5631  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2755  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0857
   Biowin6 (MITI Non-Linear Model):   0.2075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6175
 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):  4.47E-012 Pa (3.35E-014 mm Hg)
  Log Koa (Koawin est  ): 15.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+005 
       Octanol/air (Koa) model:  337 
   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 = 161.9547 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 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: -7.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.585E+020  hours   (3.577E+019 days)
    Half-Life from Model Lake : 9.365E+021  hours   (3.902E+020 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       1.99e-009       1.58         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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