ChemSpider 2D Image | MFCD00087645 | C18H18O4

MFCD00087645

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID2346150

More details:

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

2,2'-(1,4-Butanediyldioxy) bisbenzaldehyde
2,2'-(Butane-1,4-diylbis(oxy))dibenzaldehyde
2,2'-(TETRAMETHYLENEDIOXY)DIBENZALDEHYDE
2,2'-[1,4-Butandiylbis(oxy)]dibenzaldehyd [German] [ACD/IUPAC Name]
2,2'-[1,4-Butanediylbis(oxy)]dibenzaldehyde [ACD/IUPAC Name]
2,2'-[1,4-Butanediylbis(oxy)]dibenzaldéhyde [French] [ACD/IUPAC Name]
77354-98-4 [RN]
Benzaldehyde, 2,2'-[1,4-butanediylbis(oxy)]bis- [ACD/Index Name]
MFCD00087645
1,4-bis(2-formylphenoxy)butane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00087040 [DBID]
ZINC02170653 [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: 494.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 219.4±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.90
ACD/KOC (pH 5.5): 1872.85
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.90
ACD/KOC (pH 7.4): 1872.85
Polar Surface Area: 53 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 254.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  3.107
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4386
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3012
   Biowin6 (MITI Non-Linear Model):   0.9912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7778
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  4.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9762 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.6
      Log Koc:  2.705 

 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 = 2.552 (BCF = 356.2)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.273E+005  hours   (9469 days)
    Half-Life from Model Lake : 2.479E+006  hours   (1.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0341          3.67         1000       
   Water     11.9            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  4.71            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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