ChemSpider 2D Image | N,N'-Bis(3-acetamidophenyl)ethanediamide | C18H18N4O4

N,N'-Bis(3-acetamidophenyl)ethanediamide

  • Molecular FormulaC18H18N4O4
  • Average mass354.360 Da
  • Monoisotopic mass354.132813 Da
  • ChemSpider ID1621863

More details:

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

Ethanediamide, N1,N2-bis[3-(acetylamino)phenyl]- [ACD/Index Name]
N,N'-Bis(3-acetamidophenyl)ethandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-acetamidophenyl)ethanediamide [ACD/IUPAC Name]
N,N'-Bis(3-acétamidophényl)éthanediamide [French] [ACD/IUPAC Name]
16656-27-2 [RN]
332943-17-6 [RN]
N,N'-BIS(3-ACETAMIDOPHENYL)OXAMIDE
N,N'-Bis-(3-acetylamino-phenyl)-oxalamide
N,N'-bis[3-(acetylamino)phenyl]ethanediamide

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

BAS 01936184 [DBID]
ZINC02774111 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.717
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.50
    ACD/KOC (pH 5.5): 85.25
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.49
    ACD/KOC (pH 7.4): 85.16
    Polar Surface Area: 116 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 249.6±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-017  (Modified Grain method)
    Subcooled liquid VP: 3.51E-014 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):  161.7
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -21.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4194
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1992  (months      )
   Biowin4 (Primary Survey Model) :   4.1582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3580
 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):  4.68E-012 Pa (3.51E-014 mm Hg)
  Log Koa (Koawin est  ): 21.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+005 
       Octanol/air (Koa) model:  1.84E+009 
   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 = 200.2040 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  239.7
      Log Koc:  2.380 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+020  hours   (7.221E+018 days)
    Half-Life from Model Lake :  1.89E+021  hours   (7.877E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.67e-009       1.28         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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