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
More...

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

    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
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement