ChemSpider 2D Image | POPULIN | C20H22O8

POPULIN

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID83713
  • defined stereocentres - 5 of 5 defined stereocentres


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

2-(Hydroxymethyl)phenyl 6-O-benzoyl-β-D-glucopyranoside [ACD/IUPAC Name]
2-(Hydroxymethyl)phenyl-6-O-benzoyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)phenyl-b-D-glucopyranoside 6-Benzoate
202-737-5 [EINECS]
6-O-Benzoyl-β-D-glucopyranoside de 2-(hydroxyméthyl)phényle [French] [ACD/IUPAC Name]
99-17-2 [RN]
POPULIN
Populin (8CI)
populoside
Salicin Benzoate
More...

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

C10823 [DBID]
NSC 128308 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 217.2±25.0 °C
Index of Refraction: 1.633
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 110.57
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 110.57
Polar Surface Area: 126 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 275.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-015  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 8.52E-014 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):  685
       log Kow used: 0.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0605e+005 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-019  atm-m3/mole
   Group Method:   8.48E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2834
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0718  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8656
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0350
 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):  1.14E-011 Pa (8.52E-014 mm Hg)
  Log Koa (Koawin est  ): 17.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+005 
       Octanol/air (Koa) model:  6.79E+004 
   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 =  89.9511 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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    :  35.52
      Log Koc:  1.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+015  hours   (8.06E+013 days)
    Half-Life from Model Lake :  2.11E+016  hours   (8.793E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.86e-005       2.85         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr




                    

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