ChemSpider 2D Image | Ethyl 2-O-benzoyl-4,6-O-benzylidene-beta-D-galactopyranoside | C22H24O7

Ethyl 2-O-benzoyl-4,6-O-benzylidene-β-D-galactopyranoside

  • Molecular FormulaC22H24O7
  • Average mass400.422 Da
  • Monoisotopic mass400.152191 Da
  • ChemSpider ID18915562

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4aR,6R,7R,8S,8aR)-6-ethoxy-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
161765-88-4 [RN]
2-O-Benzoyl-4,6-O-benzylidène-β-D-galactopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-O-benzoyl-4,6-O-benzylidene-β-D-galactopyranoside [ACD/IUPAC Name]
Ethyl-2-O-benzoyl-4,6-O-benzyliden-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, ethyl 4,6-O-(phenylmethylene)-, 2-benzoate [ACD/Index Name]
(4aR,6R,7R,8S,8aR)-6-Ethoxy-8-hydroxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-7-yl benzoate
ETHYL 2-O-BENZOYL-4,6-O-BENZYLIDENE-β-D-GALACTOPYRANOSIDE
ETHYL-2-O-BENZOYL-4,6-O-BENZYLIDENE-β-D-GALACTOPYRANOSIDE
QB-3575

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 198.0±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 875.08
ACD/KOC (pH 5.5): 4441.39
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 875.07
ACD/KOC (pH 7.4): 4441.35
Polar Surface Area: 83 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 304.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-010 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):  273.3
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2204.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2434
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2358
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3495
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 18.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  5.41E+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 =  86.3345 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 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]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.704 (BCF = 5.054)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+015  hours   (6.66E+013 days)
    Half-Life from Model Lake : 1.744E+016  hours   (7.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       6.33e-008       2.97         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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