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ChemSpider 2D Image | 4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyde | C22H20O4

4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyde

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID17929328

More details:

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

4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyd [German] [ACD/IUPAC Name]
4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyde [ACD/IUPAC Name]
4-{2-[4-(Benzyloxy)phénoxy]éthoxy}benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[2-[4-(phenylmethoxy)phenoxy]ethoxy]- [ACD/Index Name]
[937601-87-1] [RN]
1-(Benzyloxy)-4-[2-(4-formylphenoxy)ethoxy]benzene
4-(2-(4-(Benzyloxy)phenoxy)ethoxy)benzaldehyde
4-(2-[4-(BENZYLOXY)PHENOXY]ETHOXY)BENZALDEHYDE
4-[2-(4-phenylmethoxyphenoxy)ethoxy]benzaldehyde
4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzenecarbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.3±40.0 °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: 235.2±27.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4154.76
    ACD/KOC (pH 5.5): 13544.05
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4154.76
    ACD/KOC (pH 7.4): 13544.05
    Polar Surface Area: 45 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 294.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.1841
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3901
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8227
   Biowin6 (MITI Non-Linear Model):   0.8139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5149
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  56.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1186 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.111E+004
      Log Koc:  4.960 

 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 = 3.390 (BCF = 2457)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.456E+005  hours   (1.023E+004 days)
    Half-Life from Model Lake : 2.679E+006  hours   (1.116E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0565          3.83         1000       
   Water     7.81            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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