ChemSpider 2D Image | Octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gulopyranoside | C20H38O10

Octyl 2-O-(6-deoxy-α-L-galactopyranosyl)-β-D-gulopyranoside

  • Molecular FormulaC20H38O10
  • Average mass438.510 Da
  • Monoisotopic mass438.246490 Da
  • ChemSpider ID8563873
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-O-(6-Désoxy-α-L-galactopyranosyl)-β-D-gulopyranoside d'octyle [French] [ACD/IUPAC Name]
Octyl 2-O-(6-deoxy-α-L-galactopyranosyl)-β-D-gulopyranoside [ACD/IUPAC Name]
Octyl-2-O-(6-desoxy-α-L-galactopyranosyl)-β-D-gulopyranosid [German] [ACD/IUPAC Name]
β-D-Gulopyranoside, octyl 2-O-(6-deoxy-α-L-galactopyranosyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.0±6.0 kJ/mol
Flash Point: 335.6±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.14
ACD/KOC (pH 5.5): 195.39
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 195.38
Polar Surface Area: 158 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 334.4±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-018  (Modified Grain method)
    Subcooled liquid VP: 3.04E-015 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):  2551
       log Kow used: -0.19 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-020  atm-m3/mole
   Group Method:   1.28E-036  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -17.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2101
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4536  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9008
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7292
 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):  4.05E-013 Pa (3.04E-015 mm Hg)
  Log Koa (Koawin est  ): 17.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+006 
       Octanol/air (Koa) model:  1.36E+005 
   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 = 142.2182 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.317E+016  hours   (1.799E+015 days)
    Half-Life from Model Lake :  4.71E+017  hours   (1.962E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000535        1.81         1000       
   Water     34.2            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr




                    

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