ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-N-(4-phenoxyphenyl)butanamide | C22H19Cl2NO3

4-(2,4-Dichlorophenoxy)-N-(4-phenoxyphenyl)butanamide

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID1402959

More details:






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

4-(2,4-Dichlorophenoxy)-N-(4-phenoxyphenyl)butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N-(4-phénoxyphényl)butanamide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-N-(4-phenoxyphenyl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(2,4-dichlorophenoxy)-N-(4-phenoxyphenyl)- [ACD/Index Name]
303091-81-8 [RN]
4-(2,4-Dichloro-phenoxy)-N-(4-phenoxy-phenyl)-butyramide
AC1LWWMI
AC1Q3I9M
AGN-PC-0K94XP
AKOS000489697
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12345448 [DBID]
ZINC02131847 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.1±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.63
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 31612.43
    ACD/KOC (pH 5.5): 57886.91
    ACD/LogD (pH 7.4): 6.22
    ACD/BCF (pH 7.4): 31613.06
    ACD/KOC (pH 7.4): 57888.06
    Polar Surface Area: 48 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 318.4±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) =  6.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.04E-012  (Modified Grain method)
        Subcooled liquid VP: 8.57E-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):  0.004895
           log Kow used: 6.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0036322 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.65E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.521E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.67  (KowWin est)
      Log Kaw used:  -10.636  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.306
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7866
       Biowin2 (Non-Linear Model)     :   0.8863
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7175  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2810  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2499
       Biowin6 (MITI Non-Linear Model):   0.0249
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0293
     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):  1.14E-007 Pa (8.57E-010 mm Hg)
      Log Koa (Koawin est  ): 17.306
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  26.3 
           Octanol/air (Koa) model:  4.97E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.7886 E-12 cm3/molecule-sec
          Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.226 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.526E+004
          Log Koc:  4.979 
    
     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 = 4.435 (BCF = 2.722e+004)
           log Kow used: 6.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.114E+009  hours   (8.81E+007 days)
        Half-Life from Model Lake : 2.307E+010  hours   (9.611E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.63  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.85  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       0.00085         6.45         1000       
       Water     0.745           4.32e+003    1000       
       Soil      54.2            8.64e+003    1000       
       Sediment  45              3.89e+004    0          
         Persistence Time: 1.43e+004 hr
    
    
    
    
                        

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