ChemSpider 2D Image | 3-(4-cyclohexylanilino)-1-(2-naphthyl)-1-propanone | C25H27NO

3-(4-cyclohexylanilino)-1-(2-naphthyl)-1-propanone

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID3308688

More details:






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

1-Propanone, 3-[(4-cyclohexylphenyl)amino]-1-(2-naphthalenyl)- [ACD/Index Name]
3-(4-cyclohexylanilino)-1-(2-naphthyl)-1-propanone
3-[(4-Cyclohexylphenyl)amino]-1-(2-naphthalenyl)-1-propanone
3-[(4-Cyclohexylphenyl)amino]-1-(2-naphthyl)-1-propanon [German] [ACD/IUPAC Name]
3-[(4-Cyclohexylphenyl)amino]-1-(2-naphthyl)-1-propanone [ACD/IUPAC Name]
3-[(4-Cyclohexylphényl)amino]-1-(2-naphtyl)-1-propanone [French] [ACD/IUPAC Name]
882748-73-4 [RN]
MFCD03933244 [MDL number]
3-[(4-cyclohexylphenyl)amino]-1-(naphthalen-2-yl)propan-1-one
JS-2350

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 570.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 182.0±28.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.14
    ACD/BCF (pH 5.5): 25986.84
    ACD/KOC (pH 5.5): 47813.04
    ACD/LogD (pH 7.4): 6.21
    ACD/BCF (pH 7.4): 31010.48
    ACD/KOC (pH 7.4): 57056.01
    Polar Surface Area: 29 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 316.6±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) =  6.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.52E-010  (Modified Grain method)
        Subcooled liquid VP: 3.57E-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):  0.006497
           log Kow used: 6.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.026715 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.273E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.95  (KowWin est)
      Log Kaw used:  -8.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.177
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4051
       Biowin2 (Non-Linear Model)     :   0.0208
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1769  (months      )
       Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1133
       Biowin6 (MITI Non-Linear Model):   0.0103
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5128
     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):  4.76E-006 Pa (3.57E-008 mm Hg)
      Log Koa (Koawin est  ): 15.177
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.63 
           Octanol/air (Koa) model:  369 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.958 
           Mackay model           :  0.981 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 115.7618 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.109 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.487E+005
          Log Koc:  5.542 
    
     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 = 3.810 (BCF = 6461)
           log Kow used: 6.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.635E+006  hours   (3.181E+005 days)
        Half-Life from Model Lake : 8.329E+007  hours   (3.47E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.82  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.04  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       0.00723         2.22         1000       
       Water     1.4             1.44e+003    1000       
       Soil      39.2            2.88e+003    1000       
       Sediment  59.4            1.3e+004     0          
         Persistence Time: 5.49e+003 hr
    
    
    
    
                        

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