ChemSpider 2D Image | Hexyl 3-amino-3-deoxy-beta-D-galactopyranoside | C12H25NO5

Hexyl 3-amino-3-deoxy-β-D-galactopyranoside

  • Molecular FormulaC12H25NO5
  • Average mass263.331 Da
  • Monoisotopic mass263.173279 Da
  • ChemSpider ID395137

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Amino-3-désoxy-β-D-galactopyranoside d'hexyle [French] [ACD/IUPAC Name]
4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
Hexyl 3-amino-3-deoxy-β-D-galactopyranoside [ACD/IUPAC Name]
Hexyl-3-amino-3-desoxy-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, hexyl 3-amino-3-deoxy- [ACD/Index Name]
(2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
AIG

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 226.1±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.23
Polar Surface Area: 105 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 219.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  2.815e+004
       log Kow used: 1.00 (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 :   1.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -14.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6659
   Biowin2 (Non-Linear Model)     :   0.2171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4026  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1490  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8075
   Biowin6 (MITI Non-Linear Model):   0.3512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8531
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0898 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (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 = 0.074 (BCF = 1.185)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+012  hours   (2.187E+011 days)
    Half-Life from Model Lake : 5.726E+013  hours   (2.386E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.11e-007       2.23         1000       
   Water     31.1            208          1000       
   Soil      68.9            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 401 hr

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