ChemSpider 2D Image | 1,3-Bis(4-formylphenoxy)propane | C17H16O4

1,3-Bis(4-formylphenoxy)propane

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID4928415

More details:

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

1,3-Bis(4-formylphenoxy)propane
4,4'-[1,3-Propandiylbis(oxy)]dibenzaldehyd [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]dibenzaldehyde [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]dibenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4,4'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
1,3-bis-[4-formylphenoxy] propane
3722-80-3 [RN]
4,4'-(1,3-propanediyl)dioxydibenzaldhyde
4,4-(1,3-propanediyl)dioxydibenzaldhyde
4,4'-(propane-1,3-diylbis(oxy))dibenzaldehyde
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 478.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 213.4±23.2 °C
Index of Refraction: 1.604
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.13
ACD/KOC (pH 5.5): 1311.08
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.13
ACD/KOC (pH 7.4): 1311.08
Polar Surface Area: 53 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 238.2±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  9.839
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4453
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2935
   Biowin6 (MITI Non-Linear Model):   0.9910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7518
 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):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8958 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.6
      Log Koc:  2.421 

 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 = 2.174 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.134E+005  hours   (1.306E+004 days)
    Half-Life from Model Lake : 3.419E+006  hours   (1.425E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.024           4.02         1000       
   Water     12.2            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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