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Search term: MF = 'C_{22}H_{28}O_{10}'
ChemSpider 2D Image | 2-Phenylethyl 2,3,4,6-tetra-O-acetylhexopyranoside | C22H28O10

2-Phenylethyl 2,3,4,6-tetra-O-acetylhexopyranoside

  • Molecular FormulaC22H28O10
  • Average mass452.452 Da
  • Monoisotopic mass452.168243 Da
  • ChemSpider ID278145

More details:

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

2,3,4,6-Tétra-O-acétylhexopyranoside de 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 2,3,4,6-tetra-O-acetylhexopyranoside [ACD/IUPAC Name]
2-Phenylethyl-2,3,4,6-tetra-O-acetylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, 2-phenylethyl, tetraacetate [ACD/Index Name]
76870-87-6 [RN]
B-D-GLUCOPYRANOSIDE, 2-PHENYLETHYL, 2,3,4,6-TETRAACETATE

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

NSC231829 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 218.0±30.2 °C
Index of Refraction: 1.521
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.41
ACD/KOC (pH 5.5): 909.08
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.41
ACD/KOC (pH 7.4): 909.08
Polar Surface Area: 124 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 359.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  55.95
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-017  atm-m3/mole
   Group Method:   6.89E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -14.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0277  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8920
   Biowin6 (MITI Non-Linear Model):   0.4501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5592
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  8.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8539 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3482
      Log Koc:  3.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.975  days   
  Kb Half-Life at pH 7:     149.753  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.571 (BCF = 3.726)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+013  hours   (1.73E+012 days)
    Half-Life from Model Lake : 4.529E+014  hours   (1.887E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.89e-009       4.44         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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