ChemSpider 2D Image | N-Benzyl-N-[3-(2-furyl)-3-(4-methylphenyl)propyl]propanamide | C24H27NO2

N-Benzyl-N-[3-(2-furyl)-3-(4-methylphenyl)propyl]propanamide

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID2211951

More details:






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

N-Benzyl-N-[3-(2-furyl)-3-(4-methylphenyl)propyl]propanamid [German] [ACD/IUPAC Name]
N-Benzyl-N-[3-(2-furyl)-3-(4-methylphenyl)propyl]propanamide [ACD/IUPAC Name]
N-Benzyl-N-[3-(2-furyl)-3-(4-méthylphényl)propyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[3-(2-furanyl)-3-(4-methylphenyl)propyl]-N-(phenylmethyl)- [ACD/Index Name]
375833-27-5 [RN]
N-benzyl-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]propanamide

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

EU-0048921 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.0±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2104.39
    ACD/KOC (pH 5.5): 8323.20
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2104.39
    ACD/KOC (pH 7.4): 8323.21
    Polar Surface Area: 33 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 332.8±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) =  5.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
        Subcooled liquid VP: 1.09E-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):  0.04332
           log Kow used: 5.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.024348 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.31E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.064E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.96  (KowWin est)
      Log Kaw used:  -8.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.485
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0230
       Biowin2 (Non-Linear Model)     :   0.9713
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2184  (months      )
       Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0134
       Biowin6 (MITI Non-Linear Model):   0.0213
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1208
     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):  1.45E-005 Pa (1.09E-007 mm Hg)
      Log Koa (Koawin est  ): 14.485
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.206 
           Octanol/air (Koa) model:  75 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.882 
           Mackay model           :  0.943 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 135.7611 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.945 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.681E+006
          Log Koc:  6.566 
    
     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 = 3.886 (BCF = 7683)
           log Kow used: 5.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.523E+007  hours   (6.345E+005 days)
        Half-Life from Model Lake : 1.661E+008  hours   (6.922E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.98  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.21  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       0.00201         1.89         1000       
       Water     2.55            1.44e+003    1000       
       Soil      49.9            2.88e+003    1000       
       Sediment  47.6            1.3e+004     0          
         Persistence Time: 4.99e+003 hr
    
    
    
    
                        

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