ChemSpider 2D Image | 3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-1-propanamine | C28H35NO3

3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-1-propanamine

  • Molecular FormulaC28H35NO3
  • Average mass433.582 Da
  • Monoisotopic mass433.261688 Da
  • ChemSpider ID2237915

More details:

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

3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-1-propanamine [ACD/IUPAC Name]
3-(4-Isopropoxyphényl)-3-(2-méthoxyphényl)-N-[1-(4-méthoxyphényl)éthyl]-1-propanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, 2-methoxy-N-[1-(4-methoxyphenyl)ethyl]-γ-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
[3-(2-METHOXYPHENYL)-3-[4-(PROPAN-2-YLOXY)PHENYL]PROPYL][1-(4-METHOXYPHENYL)ETHYL]AMINE
[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]-[1-(4-methoxyphenyl)ethyl]amine
[3-(4-ISOPROPOXYPHENYL)-3-(2-METHOXYPHENYL)PROPYL][1-(4-METHOXYPHENYL)ETHYL]AMINE
3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
384362-04-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 565.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 249.9±19.6 °C
    Index of Refraction: 1.552
    Molar Refractivity: 131.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 8.85
    ACD/KOC (pH 5.5): 22.13
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 44.97
    ACD/KOC (pH 7.4): 112.48
    Polar Surface Area: 40 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 411.3±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.02405
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1454
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0162  (months      )
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1578
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 16.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  6.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1524 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+007
      Log Koc:  7.337 

 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 = 4.623 (BCF = 4.195e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+008  hours   (6.8E+006 days)
    Half-Life from Model Lake :  1.78E+009  hours   (7.418E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0011          1.37         1000       
   Water     1.35            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement