ChemSpider 2D Image | Diethyl 4,4'-[1,4-phenylenebis(carbonylimino)]dibenzoate | C26H24N2O6

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

  • Molecular FormulaC26H24N2O6
  • Average mass460.479 Da
  • Monoisotopic mass460.163422 Da
  • ChemSpider ID239485

More details:

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

4,4'-[1,4-Phénylènebis(carbonylimino)]dibenzoate de diéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[1,4-phenylenebis(carbonylimino)]bis-, diethyl ester [ACD/Index Name]
Diethyl 4,4'-[1,4-phenylenebis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Diethyl-4,4'-[1,4-phenylenbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
24806-39-1 [RN]
24964-14-5 [RN]
BENZOIC ACID,4,4'-[1,4-PHENYLENEBIS(CARBONYLIMINO)]BIS-, DIETHYL ESTER (9CI)
diethyl 4,4'-(terephthaloylbis(azanediyl))dibenzoate
diethyl 4,4'-[benzene-1,4-diylbis(carbonylimino)]dibenzoate
ETHYL 4-(4-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOYL}BENZAMIDO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0011621.P001 [DBID]
CBMicro_011686 [DBID]
NSC116498 [DBID]
ZINC01230648 [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: 525.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.7±28.7 °C
Index of Refraction: 1.640
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1497.66
ACD/KOC (pH 5.5): 6524.69
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1497.63
ACD/KOC (pH 7.4): 6524.53
Polar Surface Area: 111 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 356.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-016  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  0.09225
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.874E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -14.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2970
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4812
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2083
 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):  9.93E-011 Pa (7.45E-013 mm Hg)
  Log Koa (Koawin est  ): 19.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+004 
       Octanol/air (Koa) model:  1.32E+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 =  12.1002 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.607 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    :  3561
      Log Koc:  3.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.112E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.153  days   
  Kb Half-Life at pH 7:       1.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.034 (BCF = 1083)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.914E+013  hours   (1.631E+012 days)
    Half-Life from Model Lake :  4.27E+014  hours   (1.779E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000533        21.2         1000       
   Water     8.82            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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