ChemSpider 2D Image | 4,4'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis(3-methoxybenzaldehyde) | C19H20O7

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

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID1037243

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

4,4'-[(2-Hydroxy-1,3-propandiyl)bis(oxy)]bis(3-methoxybenzaldehyd) [German] [ACD/IUPAC Name]
4,4'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis(3-methoxybenzaldehyde) [ACD/IUPAC Name]
4,4'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis(3-méthoxybenzaldéhyde) [French] [ACD/IUPAC Name]
Benzaldehyde, 4,4'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[3-methoxy- [ACD/Index Name]
4,4'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(3-methoxybenzaldehyde)
4-[3-(4-formyl-2-methoxyphenoxy)-2-hydroxypropoxy]-3-methoxybenzaldehyde
99055-10-4 [RN]
AC1LO69A
AGN-PC-0K2D5B
AKOS003324875
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-370/14520002 [DBID]
ZINC01016555 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 206.0±22.2 °C
    Index of Refraction: 1.597
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.31
    ACD/KOC (pH 5.5): 197.59
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.31
    ACD/KOC (pH 7.4): 197.59
    Polar Surface Area: 91 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 284.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-012  (Modified Grain method)
    Subcooled liquid VP: 3.36E-010 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):  1290
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-018  atm-m3/mole
   Group Method:   3.97E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -16.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8316
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3749  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.5032
   Biowin6 (MITI Non-Linear Model):   0.9956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0804
 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):  4.48E-008 Pa (3.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67 
       Octanol/air (Koa) model:  6.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4517 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.8
      Log Koc:  2.120 

 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 = -0.332 (BCF = 0.4654)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.8E+010  hours   (1.167E+009 days)
    Half-Life from Model Lake : 3.054E+011  hours   (1.273E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00172         3.49         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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