ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(N-phenylacetamide) | C18H20N2O2

N,N'-1,2-Ethanediylbis(N-phenylacetamide)

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID1374313

More details:

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

Acetamide, N,N'-1,2-ethanediylbis[N-phenyl- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(N-phenylacetamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(N-phenylacetamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(N-phénylacétamide) [French] [ACD/IUPAC Name]
N-[2-(Acetyl-phenyl-amino)-ethyl]-N-phenyl-acetamide
32411-73-7 [RN]
AC1LWMMM
AGN-PC-0K8OQT
ARONIS005739
CHEMBL1873412
More...

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

AG-690/40124825 [DBID]
BAS 00294932 [DBID]
MLS000105150 [DBID]
SMR000055079 [DBID]
ZINC02071668 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 448.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 191.8±16.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.08
    ACD/KOC (pH 5.5): 329.14
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.08
    ACD/KOC (pH 7.4): 329.14
    Polar Surface Area: 41 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 253.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 4.45E-007 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):  659.2
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2829
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2655
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9248
 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):  5.93E-005 Pa (4.45E-007 mm Hg)
  Log Koa (Koawin est  ): 9.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.000426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4574 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4052
      Log Koc:  3.608 

 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 = 0.464 (BCF = 2.912)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+006  hours   (9.19E+004 days)
    Half-Life from Model Lake : 2.406E+007  hours   (1.003E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.017           7.45         1000       
   Water     33              900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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