ChemSpider 2D Image | 4-Methoxy-3-[(3-methoxybenzyl)oxy]benzaldehyde | C16H16O4

4-Methoxy-3-[(3-methoxybenzyl)oxy]benzaldehyde

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID3059046

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

4-Methoxy-3-[(3-methoxybenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-3-[(3-methoxybenzyl)oxy]benzaldehyde [ACD/IUPAC Name]
4-Méthoxy-3-[(3-méthoxybenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
4-methoxy-3-[(3-methoxyphenyl)methoxy]benzaldehyde
667412-90-0 [RN]
Benzaldehyde, 4-methoxy-3-[(3-methoxyphenyl)methoxy]- [ACD/Index Name]
[667412-90-0] [RN]
36897-00-4 [RN]
4-Methoxy-3-((3-methoxybenzyl)oxy)benzaldehyde
4-Methoxy-3-(3-methoxy-benzyloxy)-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422464 [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: 429.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 191.0±26.0 °C
    Index of Refraction: 1.577
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.84
    ACD/KOC (pH 5.5): 1201.31
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.84
    ACD/KOC (pH 7.4): 1201.31
    Polar Surface Area: 45 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 233.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-005 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):  36.63
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-010  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -8.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2983
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9018
   Biowin6 (MITI Non-Linear Model):   0.8939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6582
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1038 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2127
      Log Koc:  3.328 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4982  hours   (207.6 days)
    Half-Life from Model Lake : 5.448E+004  hours   (2270 days)

 Removal In Wastewater Treatment:
    Total removal:               7.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           2.95         1000       
   Water     18.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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