ChemSpider 2D Image | N,N'-1,8-Octanediylbis[2-(4-methoxyphenyl)acetamide] | C26H36N2O4

N,N'-1,8-Octanediylbis[2-(4-methoxyphenyl)acetamide]

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2361064

More details:






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

Benzeneacetamide, N,N'-1,8-octanediylbis[4-methoxy- [ACD/Index Name]
N,N'-1,8-Octandiylbis[2-(4-methoxyphenyl)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis[2-(4-methoxyphenyl)acetamide] [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis[2-(4-méthoxyphényl)acétamide] [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-N-(8-{[(4-methoxyphenyl)acetyl]amino}octyl)acetamide
2-(4-methoxyphenyl)-N-[8-[[2-(4-methoxyphenyl)acetyl]amino]octyl]acetamide
2-(4-METHOXYPHENYL)-N-{8-[2-(4-METHOXYPHENYL)ACETAMIDO]OCTYL}ACETAMIDE
2-(4-methoxyphenyl)-N-{8-[2-(4-methoxyphenyl)acetylamino]octyl}acetamide
2-(4-Methoxy-phenyl)-N-{8-[2-(4-methoxy-phenyl)-acetylamino]-octyl}-acetamide
438611-50-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10794038 [DBID]
BAS 00425535 [DBID]
ZINC06973449 [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: 695.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 374.5±31.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 127.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 841.76
    ACD/KOC (pH 5.5): 4319.68
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 841.76
    ACD/KOC (pH 7.4): 4319.69
    Polar Surface Area: 77 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 407.9±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) =  4.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  649.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  282.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.16E-015  (Modified Grain method)
        Subcooled liquid VP: 3.65E-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):  0.1386
           log Kow used: 4.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1644 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.158E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.79  (KowWin est)
      Log Kaw used:  -13.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.846
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3313
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8512  (months      )
       Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3956
       Biowin6 (MITI Non-Linear Model):   0.1694
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9019
     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):  4.87E-010 Pa (3.65E-012 mm Hg)
      Log Koa (Koawin est  ): 17.846
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.16E+003 
           Octanol/air (Koa) model:  1.72E+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 =  84.3562 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.522 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    :  5.775E+005
          Log Koc:  5.762 
    
     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 = 1.988 (BCF = 97.38)
           log Kow used: 4.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.716E+011  hours   (2.382E+010 days)
        Half-Life from Model Lake : 6.236E+012  hours   (2.598E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.95  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    69.33  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       0.00411         3.04         1000       
       Water     7.1             1.44e+003    1000       
       Soil      79.3            2.88e+003    1000       
       Sediment  13.6            1.3e+004     0          
         Persistence Time: 3.17e+003 hr
    
    
    
    
                        

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