ChemSpider 2D Image | Diethyl 4,4'-[(1,3-dioxo-1,3-propanediyl)diimino]dibenzoate | C21H22N2O6

Diethyl 4,4'-[(1,3-dioxo-1,3-propanediyl)diimino]dibenzoate

  • Molecular FormulaC21H22N2O6
  • Average mass398.409 Da
  • Monoisotopic mass398.147797 Da
  • ChemSpider ID1145554

More details:

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

4,4'-[(1,3-Dioxo-1,3-propanediyl)diimino]dibenzoate de diéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[(1,3-dioxo-1,3-propanediyl)diimino]bis-, diethyl ester [ACD/Index Name]
Diethyl 4,4'-[(1,3-dioxo-1,3-propanediyl)diimino]dibenzoate [ACD/IUPAC Name]
diethyl 4,4'-[(1,3-dioxopropane-1,3-diyl)diimino]dibenzoate
Diethyl-4,4'-[(1,3-dioxo-1,3-propandiyl)diimino]dibenzoat [German] [ACD/IUPAC Name]
19288-86-9 [RN]
diethyl 4,4'-(malonylbis(azanediyl))dibenzoate
ethyl 4-(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}acetamido)benzoate
ethyl 4-[[3-(4-ethoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
ethyl 4-[2-[(4-ethoxycarbonylphenyl)carbamoyl]acetyl]aminobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0024350.P001 [DBID]
CBMicro_024521 [DBID]
ZINC01215105 [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: 667.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.3±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.47
    ACD/KOC (pH 5.5): 1895.12
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 230.10
    ACD/KOC (pH 7.4): 1636.47
    Polar Surface Area: 111 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 308.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-011 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):  1.832
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -14.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3265
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4907  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6824
   Biowin6 (MITI Non-Linear Model):   0.4941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8006
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 18.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  6.17E+005 
   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 =  11.8764 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.807 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    :  1021
      Log Koc:  3.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.215 (BCF = 164)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+013  hours   (8.116E+011 days)
    Half-Life from Model Lake : 2.125E+014  hours   (8.853E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.14e-005       21.6         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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