ChemSpider 2D Image | N,N'-Bis[4-(dimethylamino)phenyl]succinamide | C20H26N4O2

N,N'-Bis[4-(dimethylamino)phenyl]succinamide

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1085206

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

Butanediamide, N1,N4-bis[4-(dimethylamino)phenyl]- [ACD/Index Name]
N,N'-Bis[4-(dimethylamino)phenyl]succinamid [German] [ACD/IUPAC Name]
N,N'-Bis[4-(dimethylamino)phenyl]succinamide [ACD/IUPAC Name]
N,N'-Bis[4-(diméthylamino)phényl]succinamide [French] [ACD/IUPAC Name]
113586-76-8 [RN]
Butanediamide, N,N'-bis[4-(dimethylamino)phenyl]-
MFCD02242891
N,N'-BIS(4-DIMETHYLAMINOPHENYL)BUTANEDIAMIDE
N,N'-Bis-(4-dimethylamino-phenyl)-succinamide
N,N'-bis[4-(dimethylamino)phenyl]butanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS343400 [DBID]
AIDS-343400 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.3±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 21.40
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.51
    ACD/KOC (pH 7.4): 306.57
    Polar Surface Area: 65 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 292.5±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) =  2.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  578.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.77E-013  (Modified Grain method)
        Subcooled liquid VP: 2.67E-010 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):  75
           log Kow used: 2.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.72711 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.076E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.21  (KowWin est)
      Log Kaw used:  -13.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.159
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5886
       Biowin2 (Non-Linear Model)     :   0.2520
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7979  (months      )
       Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0926
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.4791
     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):  3.56E-008 Pa (2.67E-010 mm Hg)
      Log Koa (Koawin est  ): 16.159
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  84.3 
           Octanol/air (Koa) model:  3.54E+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 = 210.5231 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.610 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    :  1.958E+004
          Log Koc:  4.292 
    
     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 = 1.004 (BCF = 10.1)
           log Kow used: 2.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.008E+012  hours   (1.67E+011 days)
        Half-Life from Model Lake : 4.373E+013  hours   (1.822E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.49  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.39  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       9.96e-006       1.22         1000       
       Water     19              1.44e+003    1000       
       Soil      80.9            2.88e+003    1000       
       Sediment  0.0995          1.3e+004     0          
         Persistence Time: 2.1e+003 hr
    
    
    
    
                        

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