ChemSpider 2D Image | Dipropyl 4,4'-[(1,5-dioxo-1,5-pentanediyl)diimino]dibenzoate | C25H30N2O6

Dipropyl 4,4'-[(1,5-dioxo-1,5-pentanediyl)diimino]dibenzoate

  • Molecular FormulaC25H30N2O6
  • Average mass454.516 Da
  • Monoisotopic mass454.210388 Da
  • ChemSpider ID2173760

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

4,4'-[(1,5-Dioxo-1,5-pentanediyl)diimino]dibenzoate de dipropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[(1,5-dioxo-1,5-pentanediyl)diimino]bis-, dipropyl ester [ACD/Index Name]
Dipropyl 4,4'-[(1,5-dioxo-1,5-pentanediyl)diimino]dibenzoate [ACD/IUPAC Name]
Dipropyl-4,4'-[(1,5-dioxo-1,5-pentandiyl)diimino]dibenzoat [German] [ACD/IUPAC Name]
327071-01-2 [RN]
AC1MFS1M
AGN-PC-0KMJ1W
AKOS000489474
ARONIS022871
benzoic acid, 4,4'-[(1,5-dioxo-1,5-pentanediyl)bis(imino)]bis-, dipropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15538270 [DBID]
ZINC08397491 [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: 700.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.6±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 125.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3577.42
    ACD/KOC (pH 5.5): 12168.57
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3577.42
    ACD/KOC (pH 7.4): 12168.57
    Polar Surface Area: 111 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 374.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.68E-012 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):  0.1167
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2998
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7131
   Biowin6 (MITI Non-Linear Model):   0.5186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6966
 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):  4.91E-010 Pa (3.68E-012 mm Hg)
  Log Koa (Koawin est  ): 18.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+003 
       Octanol/air (Koa) model:  1.9E+006 
   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 =  19.7019 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.515 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    :  1.181E+004
      Log Koc:  4.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.976 (BCF = 94.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.711E+012  hours   (2.796E+011 days)
    Half-Life from Model Lake : 7.321E+013  hours   (3.05E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000591        13           1000       
   Water     9.15            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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