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ChemSpider 2D Image | Phenyl hexopyranoside | C12H16O6

Phenyl hexopyranoside

  • Molecular FormulaC12H16O6
  • Average mass256.252 Da
  • Monoisotopic mass256.094696 Da
  • ChemSpider ID277113

More details:






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

2-(hydroxymethyl)-6-phenoxytetrahydro-2H-pyran-3,4,5-triol
Hexopyranoside de phényle [French] [ACD/IUPAC Name]
Hexopyranoside, phenyl [ACD/Index Name]
Phenyl hexopyranoside [ACD/IUPAC Name]
Phenylhexopyranosid [German] [ACD/IUPAC Name]
?-D-GLUCOPYRANOSIDE, PHENYL
1464-44-4 [RN]
2871-15-0 [RN]
4630-62-0 [RN]
PHENYL A-D-GALACTOPYRANOSIDE
More...

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

Maybridge3_004400 [DBID]
NSC226967 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.89
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.88
Polar Surface Area: 99 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 176.5±3.0 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) =  -0.50
    Log Kow (Exper. database match) =  -0.75
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -0.89
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    MP  (exp database):  153-155 deg C
    Subcooled liquid VP: 2.14E-009 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):  1.257e+005
       log Kow used: -0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.98e+004 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  29800.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   1.94E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (exp database)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1731
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2280  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9438
   Biowin6 (MITI Non-Linear Model):   0.6776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2522
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5398 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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: -0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.15E+011  hours   (3.396E+010 days)
    Half-Life from Model Lake : 8.891E+012  hours   (3.705E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.42e-006       3.07         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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