ChemSpider 2D Image | 1-[2,4-Bis(benzyloxy)-5-chlorophenyl]ethanone | C22H19ClO3

1-[2,4-Bis(benzyloxy)-5-chlorophenyl]ethanone

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID16448168

More details:






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

1-[2,4-Bis(benzyloxy)-5-chlorophenyl]ethanone [ACD/IUPAC Name]
1-[2,4-Bis(benzyloxy)-5-chlorophényl]éthanone [French] [ACD/IUPAC Name]
1-[2,4-Bis(benzyloxy)-5-chlorphenyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[5-chloro-2,4-bis(phenylmethoxy)phenyl]- [ACD/Index Name]
1-(2,4-Bis(benzyloxy)-5-chlorophenyl)ethanone
705963-54-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 196.8±29.1 °C
Index of Refraction: 1.601
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 16911.08
ACD/KOC (pH 5.5): 36992.39
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 16911.08
ACD/KOC (pH 7.4): 36992.39
Polar Surface Area: 36 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 302.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  0.04519
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.952E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -8.168  (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)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  28.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3088 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (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 = 3.000 (BCF = 998.9)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.099E+006  hours   (4.581E+004 days)
    Half-Life from Model Lake : 1.199E+007  hours   (4.997E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0122          3.05         1000       
   Water     2.88            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 4.48e+003 hr




                    

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