ChemSpider 2D Image | 3-Cyclohexyl-N-(4-phenoxyphenyl)propanamide | C21H25NO2

3-Cyclohexyl-N-(4-phenoxyphenyl)propanamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID790196

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

3-Cyclohexyl-N-(4-phenoxyphenyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(4-phenoxyphenyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(4-phénoxyphényl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(4-phenoxyphenyl)- [ACD/Index Name]
353472-87-4 [RN]
3-Cyclohexyl-N-(4-phenoxy-phenyl)-propionamide
AC1LIFAN
AGN-PC-0JXUVZ
AKOS003249666
MCULE-3085537647
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11842395 [DBID]
ZINC00483204 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 505.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.3±25.4 °C
    Index of Refraction: 1.581
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5398.74
    ACD/KOC (pH 5.5): 16336.72
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5398.85
    ACD/KOC (pH 7.4): 16337.06
    Polar Surface Area: 38 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 292.1±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) =  6.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.26E-010  (Modified Grain method)
        Subcooled liquid VP: 5.34E-008 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):  0.03012
           log Kow used: 6.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16217 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.32E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.845E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.41  (KowWin est)
      Log Kaw used:  -7.753  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.163
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0637
       Biowin2 (Non-Linear Model)     :   0.9943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3941  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3556
       Biowin6 (MITI Non-Linear Model):   0.1666
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7031
     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):  7.12E-006 Pa (5.34E-008 mm Hg)
      Log Koa (Koawin est  ): 14.163
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.421 
           Octanol/air (Koa) model:  35.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.938 
           Mackay model           :  0.971 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.3543 E-12 cm3/molecule-sec
          Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.848 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.598E+004
          Log Koc:  4.663 
    
     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 = 4.234 (BCF = 1.714e+004)
           log Kow used: 6.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.437E+006  hours   (1.016E+005 days)
        Half-Life from Model Lake : 2.659E+007  hours   (1.108E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.30  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.52  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       0.026           7.7          1000       
       Water     2.43            900          1000       
       Soil      41.1            1.8e+003     1000       
       Sediment  56.5            8.1e+003     0          
         Persistence Time: 3.49e+003 hr
    
    
    
    
                        

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