ChemSpider 2D Image | MFCD08276812 | C14H10O3

MFCD08276812

  • Molecular FormulaC14H10O3
  • Average mass226.227 Da
  • Monoisotopic mass226.062988 Da
  • ChemSpider ID9543036

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

2215-76-1 [RN]
4-(4-Formylphenoxy)benzaldehyde
4,4'-Diformyldiphenyl ether
4,4'-Oxybis(benzaldehyde)
4,4'-Oxydibenzaldehyd [German] [ACD/IUPAC Name]
4,4'-Oxydibenzaldehyde [ACD/IUPAC Name]
4,4'-Oxydibenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4,4'-oxybis- [ACD/Index Name]
Bis(4-formylphenyl) ether
MFCD08276812
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

661333_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 173.1±23.8 °C
Index of Refraction: 1.642
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.85
ACD/KOC (pH 5.5): 870.81
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.85
ACD/KOC (pH 7.4): 870.81
Polar Surface Area: 43 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 183.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-006  (Modified Grain method)
    Subcooled liquid VP: 5.89E-005 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):  33.77
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-010  atm-m3/mole
   Group Method:   7.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3410
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1229
   Biowin6 (MITI Non-Linear Model):   0.9774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4958
 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):  0.00785 Pa (5.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9966 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.1
      Log Koc:  2.001 

 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 = 1.982 (BCF = 96.04)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.139E+005  hours   (4747 days)
    Half-Life from Model Lake : 1.243E+006  hours   (5.179E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0479          6.94         1000       
   Water     12.7            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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