ChemSpider 2D Image | N,N-Dibenzyl-N'-(4-fluorophenyl)succinamide | C24H23FN2O2

N,N-Dibenzyl-N'-(4-fluorophenyl)succinamide

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID850229

More details:






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

Butanediamide, N4-(4-fluorophenyl)-N1,N1-bis(phenylmethyl)- [ACD/Index Name]
MFCD00169765 [MDL number]
N,N-Dibenzyl-N'-(4-fluorophenyl)succinamide [ACD/IUPAC Name]
N,N-DIBENZYL-N'-(4-FLUORO-PHENYL)-SUCCINAMIDE
N,N-Dibenzyl-N'-(4-fluorophényl)succinamide [French] [ACD/IUPAC Name]
N,N-Dibenzyl-N'-(4-fluorphenyl)succinamid [German] [ACD/IUPAC Name]
329079-62-1 [RN]
JS-0737
N'-(4-fluorophenyl)-N,N-bisbenzylbutane-1,4-diamide
N,N-dibenzyl-N'-(4-fluorophenyl)butanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_001096 [DBID]
ZINC00625943 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.2±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.53
    ACD/KOC (pH 5.5): 3087.40
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.53
    ACD/KOC (pH 7.4): 3087.44
    Polar Surface Area: 49 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 318.5±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) =  3.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  573.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
        Subcooled liquid VP: 3.56E-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):  1.673
           log Kow used: 3.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.53412 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.23E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.238E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.89  (KowWin est)
      Log Kaw used:  -11.529  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.419
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4281
       Biowin2 (Non-Linear Model)     :   0.0165
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8650  (months      )
       Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0764
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1620
     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):  4.75E-008 Pa (3.56E-010 mm Hg)
      Log Koa (Koawin est  ): 15.419
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  63.2 
           Octanol/air (Koa) model:  644 
       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 =  42.0039 E-12 cm3/molecule-sec
          Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.056 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    :  2.96E+005
          Log Koc:  5.471 
    
     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 = 2.295 (BCF = 197.1)
           log Kow used: 3.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   1.6E+010  hours   (6.667E+008 days)
        Half-Life from Model Lake : 1.746E+011  hours   (7.273E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              25.31  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    25.02  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       0.00139         6.11         1000       
       Water     8.67            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  1.98            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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