ChemSpider 2D Image | 4,4'-[1,3-Propanediylbis(oxy)]bis(3-methoxybenzaldehyde) | C19H20O6

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

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID280094

More details:

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

101913-37-5 [RN]
4,4'-[1,3-Propandiylbis(oxy)]bis(3-methoxybenzaldehyd) [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]bis(3-methoxybenzaldehyde) [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]bis(3-méthoxybenzaldéhyde) [French] [ACD/IUPAC Name]
4-[3-(4-formyl-2-methoxyphenoxy)propoxy]-3-methoxybenzaldehyde
Benzaldehyde, 4,4'-[1,3-propanediylbis(oxy)]bis[3-methoxy- [ACD/Index Name]
4,4'-(Propane-1,3-diylbis(oxy))bis(3-methoxybenzaldehyde)
4,4'-[propane-1,3-diylbis(oxy)]bis(3-methoxybenzaldehyde)
Benzaldehyde, 4-[3-(4-formyl-2-methoxyphenoxy)propoxy]-3-methoxy-
MFCD00021063
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4141/0176477 [DBID]
NSC244649 [DBID]
ZERO/006290 [DBID]
ZINC01765270 [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: 523.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 230.6±28.8 °C
    Index of Refraction: 1.581
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.10
    ACD/KOC (pH 5.5): 691.49
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.10
    ACD/KOC (pH 7.4): 691.49
    Polar Surface Area: 71 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 286.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  24.18
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-014  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6805
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2503  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4897
   Biowin6 (MITI Non-Linear Model):   0.9955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1395
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  82.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2621 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2690
      Log Koc:  3.430 

 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 = 1.502 (BCF = 31.79)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.224E+005  hours   (2.176E+004 days)
    Half-Life from Model Lake : 5.699E+006  hours   (2.374E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0492          3.65         1000       
   Water     15.5            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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