ChemSpider 2D Image | MFCD04967226 | C18H20O4

MFCD04967226

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID5380108

More details:

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

3-(3,4-Diethoxy-benzyloxy)-benzaldehyde
3-[(3,4-Diethoxybenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3-[(3,4-Diethoxybenzyl)oxy]benzaldehyde [ACD/IUPAC Name]
3-[(3,4-Diéthoxybenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
3-[(3,4-diethoxyphenyl)methoxy]benzaldehyde
832740-80-4 [RN]
Benzaldehyde, 3-[(3,4-diethoxyphenyl)methoxy]- [ACD/Index Name]
MFCD04967226
3-((3,4-Diethoxybenzyl)oxy)benzaldehyde

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

ZINC02534267 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 443.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 195.1±26.0 °C
    Index of Refraction: 1.564
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 389.55
    ACD/KOC (pH 5.5): 2488.47
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 389.55
    ACD/KOC (pH 7.4): 2488.47
    Polar Surface Area: 45 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 266.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 5.99E-006 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):  3.659
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-010  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2849
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8424  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9171
   Biowin6 (MITI Non-Linear Model):   0.8985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7102
 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):  0.000799 Pa (5.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0506 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7236
      Log Koc:  3.859 

 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 = 2.477 (BCF = 300)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2868  hours   (119.5 days)
    Half-Life from Model Lake : 3.143E+004  hours   (1310 days)

 Removal In Wastewater Treatment:
    Total removal:              36.34  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.109           2.79         1000       
   Water     16.4            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  5.23            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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