ChemSpider 2D Image | Decyl 3,4-di-O-acetyl-2-O-benzyl-6-deoxy-beta-L-galactopyranoside | C27H42O7

Decyl 3,4-di-O-acetyl-2-O-benzyl-6-deoxy-β-L-galactopyranoside

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID8823701

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,4-Di-O-acétyl-2-O-benzyl-6-désoxy-β-L-galactopyranoside de décyle [French] [ACD/IUPAC Name]
Decyl 3,4-di-O-acetyl-2-O-benzyl-6-deoxy-β-L-galactopyranoside [ACD/IUPAC Name]
Decyl-3,4-di-O-acetyl-2-O-benzyl-6-desoxy-β-L-galactopyranosid [German] [ACD/IUPAC Name]
β-L-Galactopyranoside, decyl 6-deoxy-2-O-(phenylmethyl)-, diacetate [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 226.6±30.2 °C
Index of Refraction: 1.505
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 350459.75
ACD/KOC (pH 5.5): 323910.56
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 350459.75
ACD/KOC (pH 7.4): 323910.56
Polar Surface Area: 80 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 440.8±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.01246
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   7.73E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0625
   Biowin2 (Non-Linear Model)     :   0.0933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0631
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  5.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2022 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.6
      Log Koc:  2.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.678  days   
  Kb Half-Life at pH 7:       2.346  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.714 (BCF = 518.1)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+009  hours   (8.925E+007 days)
    Half-Life from Model Lake : 2.337E+010  hours   (9.736E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       8.43e-005       3.12         1000       
   Water     4.31            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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