ChemSpider 2D Image | N,N'-Bis[4-(diethylamino)phenyl]isophthalamide | C28H34N4O2

N,N'-Bis[4-(diethylamino)phenyl]isophthalamide

  • Molecular FormulaC28H34N4O2
  • Average mass458.595 Da
  • Monoisotopic mass458.268188 Da
  • ChemSpider ID1619197

More details:

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

1,3-Benzenedicarboxamide, N1,N3-bis[4-(diethylamino)phenyl]- [ACD/Index Name]
N,N'-Bis[4-(diéthylamino)phényl]isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis[4-(diethylamino)phenyl]isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis[4-(diethylamino)phenyl]isophthalamide [ACD/IUPAC Name]
1-N,3-N-bis[4-(diethylamino)phenyl]benzene-1,3-dicarboxamide
547709-89-7 [RN]
MFCD03398369
N,N'-Bis-(4-diethylamino-phenyl)-isophthalamide
N,N'-bis[4-(diethylamino)phenyl]benzene-1,3-dicarboxamide
N-[4-(diethylamino)phenyl](3-{N-[4-(diethylamino)phenyl]carbamoyl}phenyl)carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 142.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 6.54
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 867.80
    ACD/KOC (pH 7.4): 2960.27
    Polar Surface Area: 65 Å2
    Polarizability: 56.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 389.2±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-016  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.01692
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3554e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -13.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5390
   Biowin2 (Non-Linear Model)     :   0.0713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5677  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2707
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8089
 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):  5.32E-011 Pa (3.99E-013 mm Hg)
  Log Koa (Koawin est  ): 19.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+004 
       Octanol/air (Koa) model:  9.35E+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 = 190.3652 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 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    :  5.164E+005
      Log Koc:  5.713 

 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 = 3.709 (BCF = 5121)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+012  hours   (1.514E+011 days)
    Half-Life from Model Lake : 3.965E+013  hours   (1.652E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00156         1.35         1000       
   Water     1.68            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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