ChemSpider 2D Image | 1-[2,4-Bis(benzyloxy)-6-hydroxyphenyl]ethanone | C22H20O4

1-[2,4-Bis(benzyloxy)-6-hydroxyphenyl]ethanone

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID9998883

More details:






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

1-[2,4-Bis(benzyloxy)-6-hydroxyphenyl]ethanon [German] [ACD/IUPAC Name]
1-[2,4-Bis(benzyloxy)-6-hydroxyphenyl]ethanone [ACD/IUPAC Name]
1-[2,4-Bis(benzyloxy)-6-hydroxyphényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]- [ACD/Index Name]
[18065-05-9]
1-(2,4-BIS (BENZYLOXY)-6-HYDROXYPHENYL) ETHANONE
1-(2,4-bis(benzyloxy)-6-hydroxyphenyl)
1-(2,4-bis(benzyloxy)-6-hydroxyphenyl)ethan-1-one
1-(2,4-bis(benzyloxy)-6-hydroxyphenyl)ethanone
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 550.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 194.5±22.2 °C
Index of Refraction: 1.613
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8698.75
ACD/KOC (pH 5.5): 22984.64
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8616.00
ACD/KOC (pH 7.4): 22766.01
Polar Surface Area: 56 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 288.8±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.4404
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-011  atm-m3/mole
   Group Method:   1.47E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2243
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2357
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0779
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  72.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6368 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.392E+004
      Log Koc:  4.806 

 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 = 2.732 (BCF = 539.3)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+007  hours   (1.554E+006 days)
    Half-Life from Model Lake : 4.069E+008  hours   (1.695E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0103          1.21         1000       
   Water     5.77            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 2.43e+003 hr




                    

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