ChemSpider 2D Image | N,N'-Bis[2-(4-methoxyphenyl)ethyl]succinamide | C22H28N2O4

N,N'-Bis[2-(4-methoxyphenyl)ethyl]succinamide

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID2203984

More details:

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

Butanediamide, N1,N4-bis[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
N,N'-Bis[2-(4-methoxyphenyl)ethyl]succinamid [German] [ACD/IUPAC Name]
N,N'-Bis[2-(4-methoxyphenyl)ethyl]succinamide [ACD/IUPAC Name]
N,N'-Bis[2-(4-méthoxyphényl)éthyl]succinamide [French] [ACD/IUPAC Name]
MFCD03398643
N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
N,N'-Bis-[2-(4-methoxy-phenyl)-ethyl]-succinamide
N-[2-(4-methoxyphenyl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]butane-1,4-diamide

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

ZINC04891625 [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: 671.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.1±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.81
    ACD/KOC (pH 5.5): 579.08
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.81
    ACD/KOC (pH 7.4): 579.08
    Polar Surface Area: 77 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 341.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.06E-011 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):  14.74
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3580
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9752  (months      )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3649
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0058
 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):  8.08E-009 Pa (6.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  5.86E+003 
   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 =  82.2385 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  4.991E+004
      Log Koc:  4.698 

 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 = 1.476 (BCF = 29.91)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+012  hours   (6.912E+010 days)
    Half-Life from Model Lake :  1.81E+013  hours   (7.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       9.5e-005        3.12         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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