ChemSpider 2D Image | 2,7-Naphthalenediyl bis(4-ethoxybenzoate) | C28H24O6

2,7-Naphthalenediyl bis(4-ethoxybenzoate)

  • Molecular FormulaC28H24O6
  • Average mass456.487 Da
  • Monoisotopic mass456.157288 Da
  • ChemSpider ID1373367

More details:

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

2,7-Naphthalenediyl bis(4-ethoxybenzoate) [ACD/IUPAC Name]
2,7-Naphthalindiyl-bis(4-ethoxybenzoat) [German] [ACD/IUPAC Name]
Benzoic acid, 4-ethoxy-, 2,7-naphthalenediyl ester [ACD/Index Name]
Bis(4-éthoxybenzoate) de 2,7-naphtalènediyle [French] [ACD/IUPAC Name]
[7-(4-ethoxybenzoyl)oxynaphthalen-2-yl] 4-ethoxybenzoate
7-[(4-ethoxybenzoyl)oxy]-2-naphthyl 4-ethoxybenzoate
723263-59-0 [RN]
AC1LWK33
AGN-PC-0K8OAF
GEVASVHITHURFJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/42917922 [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: 648.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 277.5±28.8 °C
    Index of Refraction: 1.617
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.59
    ACD/LogD (pH 5.5): 6.61
    ACD/BCF (pH 5.5): 62350.83
    ACD/KOC (pH 5.5): 94130.23
    ACD/LogD (pH 7.4): 6.61
    ACD/BCF (pH 7.4): 62350.83
    ACD/KOC (pH 7.4): 94130.23
    Polar Surface Area: 71 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 371.4±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-009 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):  0.004489
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.862E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1424
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6467
   Biowin6 (MITI Non-Linear Model):   0.3693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9152 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.307E+005
      Log Koc:  5.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.557E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.373  days   
  Kb Half-Life at pH 7:     313.727  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.241 (BCF = 1.742e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.799E+007  hours   (2.833E+006 days)
    Half-Life from Model Lake : 7.417E+008  hours   (3.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0315          3.78         1000       
   Water     2.57            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  60.1            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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