ChemSpider 2D Image | N,N'-Bis(4-acetamidophenyl)succinamide | C20H22N4O4

N,N'-Bis(4-acetamidophenyl)succinamide

  • Molecular FormulaC20H22N4O4
  • Average mass382.413 Da
  • Monoisotopic mass382.164093 Da
  • ChemSpider ID2972101

More details:

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

Butanediamide, N1,N4-bis[4-(acetylamino)phenyl]- [ACD/Index Name]
N,N'-Bis(4-acetamidophenyl)succinamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-acetamidophenyl)succinamide [ACD/IUPAC Name]
N,N'-Bis(4-acétamidophényl)succinamide [French] [ACD/IUPAC Name]
butanediamide, N,N'-bis[4-(acetylamino)phenyl]-
MFCD01825384
N,N'-BIS(4-ACETAMIDOPHENYL)BUTANEDIAMIDE
N,N'-Bis-(4-acetylamino-phenyl)-succinamide
N,N'-bis[4-(acetylamino)phenyl]butanediamide
N,N'-bis[4-(acetylamino)phenyl]succinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04503270 [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: 824.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 119.8±3.0 kJ/mol
    Flash Point: 296.1±33.0 °C
    Index of Refraction: 1.686
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.83
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.84
    Polar Surface Area: 116 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 282.7±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-018  (Modified Grain method)
    Subcooled liquid VP: 8.29E-015 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):  167.3
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.143E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -22.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4061
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   4.1177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3060
 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):  1.11E-012 Pa (8.29E-015 mm Hg)
  Log Koa (Koawin est  ): 22.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+006 
       Octanol/air (Koa) model:  4.93E+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 =  18.6585 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.879 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    :  2.007E+005
      Log Koc:  5.302 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.007E+020  hours   (3.336E+019 days)
    Half-Life from Model Lake : 8.734E+021  hours   (3.639E+020 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       4.84e-009       13.8         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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