ChemSpider 2D Image | N,N'-Bis[4-(diethylamino)phenyl]hexanediamide | C26H38N4O2

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

  • Molecular FormulaC26H38N4O2
  • Average mass438.605 Da
  • Monoisotopic mass438.299469 Da
  • ChemSpider ID2204356

More details:

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

Hexanediamide, N1,N6-bis[4-(diethylamino)phenyl]- [ACD/Index Name]
N,N'-Bis[4-(diethylamino)phenyl]hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis[4-(diethylamino)phenyl]hexanediamide [ACD/IUPAC Name]
N,N'-Bis[4-(diéthylamino)phényl]hexanediamide [French] [ACD/IUPAC Name]
348157-46-0 [RN]
AC1MG5ZO
AGN-PC-0KMSRF
CHEMBL1726742
Hexanedioic acid bis-[(4-diethylamino-phenyl)-amide]
HMS2783L04
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40250928 [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: 690.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 371.3±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 135.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 1.05
    ACD/KOC (pH 5.5): 3.96
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 370.05
    ACD/KOC (pH 7.4): 1392.06
    Polar Surface Area: 65 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 391.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.06894
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5485
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3232
 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):  5.35E-010 Pa (4.01E-012 mm Hg)
  Log Koa (Koawin est  ): 18.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+003 
       Octanol/air (Koa) model:  5.74E+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 = 199.4289 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 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    :  9.286E+005
      Log Koc:  5.968 

 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 = 3.273 (BCF = 1875)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.12E+011  hours   (3.384E+010 days)
    Half-Life from Model Lake : 8.859E+012  hours   (3.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000846        1.29         1000       
   Water     2.73            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

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