ChemSpider 2D Image | 3,5-dibenzyloxybenzaldehyde | C21H18O3

3,5-dibenzyloxybenzaldehyde

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID487989

More details:






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

14615-72-6 [RN]
3,5-Bis(benzyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3,5-Bis(benzyloxy)benzaldehyde [ACD/IUPAC Name]
3,5-Bis(benzyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
3,5-dibenzyloxybenzaldehyde
Benzaldehyde, 3,5-bis(phenylmethoxy)- [ACD/Index Name]
Benzaldehyde, 3,5-dibenzyloxy-
MFCD00075777 [MDL number]
[14615-72-6] [RN]
3,5-Benzyloxy benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

368105_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02149644 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 502.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 250.0±13.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2763.07
    ACD/KOC (pH 5.5): 10114.49
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2763.07
    ACD/KOC (pH 7.4): 10114.49
    Polar Surface Area: 36 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 270.5±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) =  5.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
        Subcooled liquid VP: 7.27E-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):  0.2921
           log Kow used: 5.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.045951 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.06E-010  atm-m3/mole
       Group Method:   3.08E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.327E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.29  (KowWin est)
      Log Kaw used:  -7.903  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.193
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4006
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4457  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5623
       Biowin6 (MITI Non-Linear Model):   0.5090
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4958
     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):  9.69E-005 Pa (7.27E-007 mm Hg)
      Log Koa (Koawin est  ): 13.193
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0309 
           Octanol/air (Koa) model:  3.83 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.528 
           Mackay model           :  0.712 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 158.2558 E-12 cm3/molecule-sec
          Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.811 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.678E+004
          Log Koc:  4.428 
    
     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 = 3.371 (BCF = 2352)
           log Kow used: 5.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.392E+005  hours   (1.413E+004 days)
        Half-Life from Model Lake :   3.7E+006  hours   (1.542E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.99  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.26  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       0.021           1.62         1000       
       Water     7.75            900          1000       
       Soil      59.6            1.8e+003     1000       
       Sediment  32.7            8.1e+003     0          
         Persistence Time: 2.03e+003 hr
    
    
    
    
                        

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