ChemSpider 2D Image | MFCD00087646 | C16H14O4

MFCD00087646

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID194809

More details:

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

2,2'-(Ethane-1,2-diylbis(oxy))dibenzaldehyde
2,2'-(ETHYLENEDIOXY)DIBENZALDEHYDE
2,2'-[1,2-Ethandiylbis(oxy)]dibenzaldehyd [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy)]dibenzaldehyde [ACD/IUPAC Name]
2,2'-[1,2-Éthanediylbis(oxy)]dibenzaldéhyde [French] [ACD/IUPAC Name]
34074-28-7 [RN]
4,4’-ethanediyldioxydibenzaldhyde
52118-10-2 [RN]
Benzaldehyde, 2,2'-[1,2-ethanediylbis(oxy)]bis- [ACD/Index Name]
MFCD00087646
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00110142 [DBID]
MLS000525886 [DBID]
NSC12550 [DBID]
SMR000116360 [DBID]
ZINC01724598 [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: 470.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 210.6±24.6 °C
Index of Refraction: 1.615
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.55
ACD/KOC (pH 5.5): 990.45
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.55
ACD/KOC (pH 7.4): 990.45
Polar Surface Area: 53 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 221.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  31.08
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   2.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.454E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4519
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5303  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2859
   Biowin6 (MITI Non-Linear Model):   0.9908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7258
 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):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9344 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.9
      Log Koc:  2.173 

 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 = 1.795 (BCF = 62.43)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.316E+005  hours   (1.799E+004 days)
    Half-Life from Model Lake : 4.709E+006  hours   (1.962E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0168          4.14         1000       
   Water     12.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.501           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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