ChemSpider 2D Image | 3-(4-Isopropoxyphenyl)-3-phenyl-N,N-dipropylpropanamide | C24H33NO2

3-(4-Isopropoxyphenyl)-3-phenyl-N,N-dipropylpropanamide

  • Molecular FormulaC24H33NO2
  • Average mass367.524 Da
  • Monoisotopic mass367.251129 Da
  • ChemSpider ID2237080

More details:

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

3-(4-Isopropoxyphenyl)-3-phenyl-N,N-dipropylpropanamid [German] [ACD/IUPAC Name]
3-(4-Isopropoxyphenyl)-3-phenyl-N,N-dipropylpropanamide [ACD/IUPAC Name]
3-(4-Isopropoxyphényl)-3-phényl-N,N-dipropylpropanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-(1-methylethoxy)-β-phenyl-N,N-dipropyl- [ACD/Index Name]
(3R)-3-phenyl-3-[4-(propan-2-yloxy)phenyl]-N,N-dipropylpropanamide
(3S)-3-phenyl-3-(4-propan-2-yloxyphenyl)-N,N-dipropylpropanamide
(3S)-3-phenyl-3-[4-(propan-2-yloxy)phenyl]-N,N-dipropylpropanamide
3-phenyl-3-(4-propan-2-yloxyphenyl)-N,N-dipropylpropanamide
673435-79-5 [RN]
AC1MGP47
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 506.1±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: 259.9±30.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15809.91
    ACD/KOC (pH 5.5): 35251.75
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15809.92
    ACD/KOC (pH 7.4): 35251.79
    Polar Surface Area: 30 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 363.4±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.05547
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0974
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2218  (months      )
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6300
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  24.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1520 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.195E+005
      Log Koc:  5.857 

 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 = 3.756 (BCF = 5695)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.433E+006  hours   (3.097E+005 days)
    Half-Life from Model Lake : 8.109E+007  hours   (3.379E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0023          3.29         1000       
   Water     3.03            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  43.5            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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