ChemSpider 2D Image | 3-(4-Butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)-1-propanone | C28H33NO2

3-(4-Butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)-1-propanone

  • Molecular FormulaC28H33NO2
  • Average mass415.567 Da
  • Monoisotopic mass415.251129 Da
  • ChemSpider ID4404409

More details:

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

1-Propanone, 3-(4-butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)- [ACD/Index Name]
3-(4-Butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(4-Butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)-1-propanone [ACD/IUPAC Name]
3-(4-Butoxyphényl)-3-[(4-éthylphényl)amino]-1-(4-méthylphényl)-1-propanone [French] [ACD/IUPAC Name]
3-(4-butoxyphenyl)-3-[(4-ethylphenyl)amino]-1-(4-methylphenyl)propan-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.2±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92127.51
ACD/KOC (pH 5.5): 123876.52
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93688.41
ACD/KOC (pH 7.4): 125975.34
Polar Surface Area: 38 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 385.4±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-011  (Modified Grain method)
    Subcooled liquid VP: 8.41E-009 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):  0.001107
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.4984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2139  (months      )
   Biowin4 (Primary Survey Model) :   3.3267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0958
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6342
 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):  1.12E-006 Pa (8.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  1.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2960 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.109E+005
      Log Koc:  5.852 

 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 = 3.381 (BCF = 2406)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.907E+007  hours   (3.711E+006 days)
    Half-Life from Model Lake : 9.717E+008  hours   (4.049E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00347         1.53         1000       
   Water     1.26            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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