ChemSpider 2D Image | 4-Propylphenyl hexopyranoside | C15H22O6

4-Propylphenyl hexopyranoside

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID327915

More details:

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

4-Propylphenyl hexopyranoside [ACD/IUPAC Name]
4-Propylphenylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside de 4-propylphényle [French] [ACD/IUPAC Name]
Hexopyranoside, 4-propylphenyl [ACD/Index Name]
6-(hydroxymethyl)-2-(4-propylphenoxy)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol

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

AIDS160639 [DBID]
AIDS-160639 [DBID]
NSC641130 [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: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 45.04
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 45.04
Polar Surface Area: 99 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 225.8±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  1648
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2041e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   4.55E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.932E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8045
   Biowin6 (MITI Non-Linear Model):   0.4335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9541
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  28.7 
   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 =  90.6994 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 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    :  10.66
      Log Koc:  1.028 

 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 = -0.555 (BCF = 0.2786)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.515E+011  hours   (1.881E+010 days)
    Half-Life from Model Lake : 4.925E+012  hours   (2.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000353        2.83         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

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