ChemSpider 2D Image | N,N'-Dibenzyl-N,N'-diethylterephthalamide | C26H28N2O2

N,N'-Dibenzyl-N,N'-diethylterephthalamide

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID868575

More details:

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

1,4-Benzenedicarboxamide, N1,N4-diethyl-N1,N4-bis(phenylmethyl)- [ACD/Index Name]
N,N'-Dibenzyl-N,N'-diéthyltéréphtalamide [French] [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-diethylterephthalamid [German] [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-diethylterephthalamide [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-diethyl-terephthalamide
1,4-benzenedicarboxamide, N,N'-diethyl-N,N'-bis(phenylmethyl)-
1-N,4-N-dibenzyl-1-N,4-N-diethylbenzene-1,4-dicarboxamide
330466-73-4 [RN]
AC1LJQTS
AGN-PC-0JZ930
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37071177 [DBID]
BAS 00624741 [DBID]
TimTec1_002369 [DBID]
ZINC00663207 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 612.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 266.9±23.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 121.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.59
    ACD/KOC (pH 5.5): 2017.54
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.59
    ACD/KOC (pH 7.4): 2017.54
    Polar Surface Area: 41 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 354.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 8.5E-010 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):  1.531
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2333
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2497  (months      )
   Biowin4 (Primary Survey Model) :   3.6905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1228
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3212
 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):  1.13E-007 Pa (8.5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0915 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 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    :  3.155E+005
      Log Koc:  5.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.273 (BCF = 187.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+009  hours   (1.268E+008 days)
    Half-Life from Model Lake :  3.32E+010  hours   (1.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00294         4.58         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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