ChemSpider 2D Image | Dipropyl 4,4'-[1,4-phenylenebis(carbonylimino)]dibenzoate | C28H28N2O6

Dipropyl 4,4'-[1,4-phenylenebis(carbonylimino)]dibenzoate

  • Molecular FormulaC28H28N2O6
  • Average mass488.532 Da
  • Monoisotopic mass488.194733 Da
  • ChemSpider ID2367310

More details:

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

4,4'-[1,4-Phénylènebis(carbonylimino)]dibenzoate de dipropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[1,4-phenylenebis(carbonylimino)]bis-, dipropyl ester [ACD/Index Name]
Dipropyl 4,4'-[1,4-phenylenebis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Dipropyl-4,4'-[1,4-phenylenbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
315249-00-4 [RN]
AC1MJJAU
AGN-PC-0KPF2D
AKOS000487584
ARONIS021001
dipropyl 4,4'-[benzene-1,4-diylbis(carbonylimino)]dibenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37071179 [DBID]
BAS 00624750 [DBID]
ZINC04151052 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.4±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 137.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4451.87
    ACD/KOC (pH 5.5): 14230.50
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4451.76
    ACD/KOC (pH 7.4): 14230.11
    Polar Surface Area: 111 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 389.0±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-013 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):  0.008863
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.429E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -14.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2836
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2916  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.1525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1563
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 20.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  7.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0853 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+004
      Log Koc:  4.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.435E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.026  days   
  Kb Half-Life at pH 7:       2.328  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.791 (BCF = 6177)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+013  hours   (9.527E+011 days)
    Half-Life from Model Lake : 2.494E+014  hours   (1.039E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00278         17           1000       
   Water     3.89            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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