ChemSpider 2D Image | 4,4'-[1,2-Ethanediylbis(oxy)]bis(3-methoxybenzaldehyde) | C18H18O6

4,4'-[1,2-Ethanediylbis(oxy)]bis(3-methoxybenzaldehyde)

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID2348518

More details:

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

4,4'-[1,2-Ethandiylbis(oxy)]bis(3-methoxybenzaldehyd) [German] [ACD/IUPAC Name]
4,4'-[1,2-Ethanediylbis(oxy)]bis(3-methoxybenzaldehyde) [ACD/IUPAC Name]
4,4'-[1,2-Éthanediylbis(oxy)]bis(3-méthoxybenzaldéhyde) [French] [ACD/IUPAC Name]
4-[2-(4-formyl-2-methoxyphenoxy)ethoxy]-3-methoxybenzaldehyde
5784-66-7 [RN]
Benzaldehyde, 4,4'-[1,2-ethanediylbis(oxy)]bis[3-methoxy- [ACD/Index Name]
4,4'-(Ethane-1,2-diylbis(oxy))bis(3-methoxybenzaldehyde)
4,4'-[ethane-1,2-diylbis(oxy)]bis(3-methoxybenzaldehyde)
4,4'-[ethane-1,2-diylbis(oxy)]bis(3-methoxy-benzaldehyde)
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00136346 [DBID]
ZINC02163887 [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: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 235.1±30.2 °C
Index of Refraction: 1.587
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.63
ACD/KOC (pH 5.5): 561.21
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.63
ACD/KOC (pH 7.4): 561.21
Polar Surface Area: 71 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 269.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  77.08
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-014  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.515E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -11.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6872
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4820
   Biowin6 (MITI Non-Linear Model):   0.9954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1135
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  35.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3007 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1459
      Log Koc:  3.164 

 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 = 1.124 (BCF = 13.31)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.239E+005  hours   (3.016E+004 days)
    Half-Life from Model Lake : 7.897E+006  hours   (3.291E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0293          3.76         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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