ChemSpider 2D Image | 2,5-BIS(HEXYLOXY)TEREPHTALADEHYDE | C20H30O4

2,5-BIS(HEXYLOXY)TEREPHTALADEHYDE

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID555586

More details:

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

1,4-Benzenedicarboxaldehyde, 2,5-bis(hexyloxy)- [ACD/Index Name]
151903-52-5 [RN]
2,5-BIS(HEXYLOXY)TEREPHTALADEHYDE
2,5-Bis(hexyloxy)téréphtalaldéhyde [French] [ACD/IUPAC Name]
2,5-Bis(hexyloxy)terephthalaldehyd [German] [ACD/IUPAC Name]
2,5-Bis(hexyloxy)terephthalaldehyde [ACD/IUPAC Name]
1,4-Benzenedicarboxaldehyde,2,5-bis(hexyloxy)-
1,4-bis(hexyloxy)benzene-2,5-dicarbaldehyde
2 5-BIS(HEXYLOXY)TEREPHTHALALDEHYDE 98
2,5-BIS(HEXYLOXY)BENZENE-1,4-DICARBALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

560766_ALDRICH [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 483.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 209.5±28.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.19
    ACD/LogD (pH 5.5): 6.26
    ACD/BCF (pH 5.5): 33425.17
    ACD/KOC (pH 5.5): 60244.28
    ACD/LogD (pH 7.4): 6.26
    ACD/BCF (pH 7.4): 33425.17
    ACD/KOC (pH 7.4): 60244.28
    Polar Surface Area: 53 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 325.8±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.02159
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-009  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -7.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6383
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9851  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4509  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4418
   Biowin6 (MITI Non-Linear Model):   0.9962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2047 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1552
      Log Koc:  3.191 

 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 = 2.805 (BCF = 638.5)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      382.9  hours   (15.95 days)
    Half-Life from Model Lake :       4331  hours   (180.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.143           3.82         1000       
   Water     5.07            360          1000       
   Soil      32.2            720          1000       
   Sediment  62.6            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

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