ChemSpider 2D Image | 4,4'-[Methylenebis(oxy)]bis(3-methoxybenzaldehyde) | C17H16O6

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

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID687861

More details:






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

4,4'-[Methylenbis(oxy)]bis(3-methoxybenzaldehyd) [German] [ACD/IUPAC Name]
4,4'-[Methylenebis(oxy)]bis(3-methoxybenzaldehyde) [ACD/IUPAC Name]
4,4'-[Méthylènebis(oxy)]bis(3-méthoxybenzaldéhyde) [French] [ACD/IUPAC Name]
Benzaldehyde, 4,4'-[methylenebis(oxy)]bis[3-methoxy- [ACD/Index Name]
173479-08-8 [RN]
4-[(4-formyl-2-methoxyphenoxy)methoxy]-3-methoxybenzaldehyde

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

BAS 00090329 [DBID]
ZINC00284071 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 523.3±50.0 °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: 232.9±30.2 °C
Index of Refraction: 1.595
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.71
ACD/KOC (pH 5.5): 345.66
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.71
ACD/KOC (pH 7.4): 345.66
Polar Surface Area: 71 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 253.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  91.11
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3123  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4744
   Biowin6 (MITI Non-Linear Model):   0.9953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0875
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7036 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  790.8
      Log Koc:  2.898 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3707  hours   (154.5 days)
    Half-Life from Model Lake : 4.059E+004  hours   (1691 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           4.45         1000       
   Water     23.6            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 971 hr




                    

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