ChemSpider 2D Image | N-(4-Aminophenyl)-3-phenylpropanamide | C15H16N2O

N-(4-Aminophenyl)-3-phenylpropanamide

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID16806589

More details:






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

886713-07-1 [RN]
Benzenepropanamide, N-(4-aminophenyl)- [ACD/Index Name]
N-(4-Aminophenyl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(4-Aminophenyl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(4-Aminophényl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
[886713-07-1] [RN]
1568612-78-1 [RN]
95%
N-(4-Aminophenyl)-3-phenyl-propanamide
VS-07494

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

MFCD07072454 [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: 407.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.1±24.0 °C
    Index of Refraction: 1.652
    Molar Refractivity: 73.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 21.60
    ACD/KOC (pH 5.5): 293.17
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.38
    ACD/KOC (pH 7.4): 371.60
    Polar Surface Area: 55 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 202.0±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) =  2.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  444.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
        Subcooled liquid VP: 6.82E-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):  247.4
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26.583 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.34E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.802E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -11.019  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.399
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7923
       Biowin2 (Non-Linear Model)     :   0.9403
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4261  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0338
       Biowin6 (MITI Non-Linear Model):   0.0334
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7461
     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):  9.09E-005 Pa (6.82E-007 mm Hg)
      Log Koa (Koawin est  ): 13.399
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.033 
           Octanol/air (Koa) model:  6.15 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.544 
           Mackay model           :  0.725 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.6611 E-12 cm3/molecule-sec
          Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.955 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4797
          Log Koc:  3.681 
    
     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 = 1.134 (BCF = 13.61)
           log Kow used: 2.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.879E+009  hours   (1.616E+008 days)
        Half-Life from Model Lake : 4.231E+010  hours   (1.763E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       5.23e-006       3.91         1000       
       Water     17.3            900          1000       
       Soil      82.6            1.8e+003     1000       
       Sediment  0.115           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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