ChemSpider 2D Image | 3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-(1-phenylethyl)-1-propanamine | C27H33NO2

3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-(1-phenylethyl)-1-propanamine

  • Molecular FormulaC27H33NO2
  • Average mass403.556 Da
  • Monoisotopic mass403.251129 Da
  • ChemSpider ID2998498

More details:

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

3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-(1-phenylethyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-(1-phenylethyl)-1-propanamine [ACD/IUPAC Name]
3-(4-Isopropoxyphényl)-3-(2-méthoxyphényl)-N-(1-phényléthyl)-1-propanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, 2-methoxy-γ-[4-(1-methylethoxy)phenyl]-N-(1-phenylethyl)- [ACD/Index Name]
3-(2-methoxyphenyl)-N-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine
384364-38-9 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 538.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 237.3±19.6 °C
    Index of Refraction: 1.558
    Molar Refractivity: 124.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 9.18
    ACD/KOC (pH 5.5): 23.20
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 95.08
    ACD/KOC (pH 7.4): 240.40
    Polar Surface Area: 30 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 387.3±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  0.04341
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1558
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1627  (months      )
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0724
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1334
 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):  9.24E-006 Pa (6.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0714 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.935E+006
      Log Koc:  6.841 

 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 = 4.560 (BCF = 3.635e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.335E+006  hours   (3.889E+005 days)
    Half-Life from Model Lake : 1.018E+008  hours   (4.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00371         1.56         1000       
   Water     1.43            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

    Click to predict properties on the Chemicalize site


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