ChemSpider 2D Image | [3,4,5-Tris(benzyloxy)phenyl]methanol | C28H26O4

[3,4,5-Tris(benzyloxy)phenyl]methanol

  • Molecular FormulaC28H26O4
  • Average mass426.504 Da
  • Monoisotopic mass426.183105 Da
  • ChemSpider ID9582563

More details:

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

[3,4,5-Tris(benzyloxy)phenyl]methanol [ACD/IUPAC Name]
[3,4,5-Tris(benzyloxy)phenyl]methanol [German] [ACD/IUPAC Name]
[3,4,5-Tris(benzyloxy)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,4,5-tris(phenylmethoxy)- [ACD/Index Name]
(3,4,5-tris(benzyloxy)phenyl)methanol
[3,4,5-tris(phenylmethoxy)phenyl]methanol
[79831-88-2] [RN]
3,4,5-tribenzyloxybenzyl alcohol
3,4,5-tribenzyloxybenzylalcohol
3,4,5-Tris(benzyloxy)benzyl Alcohol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.8±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 126.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6582.76
ACD/KOC (pH 5.5): 18828.14
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6582.76
ACD/KOC (pH 7.4): 18828.14
Polar Surface Area: 48 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 357.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-012 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):  0.09008
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00065798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-014  atm-m3/mole
   Group Method:   5.35E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4832
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1070
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5058
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 17.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  1.3E+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 = 220.5012 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  1.684E+006
      Log Koc:  6.226 

 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 = 3.047 (BCF = 1113)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.26E+010  hours   (9.417E+008 days)
    Half-Life from Model Lake : 2.466E+011  hours   (1.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0215          1.16         1000       
   Water     5.48            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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