ChemSpider 2D Image | 3-(4-Isopropoxyphenyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine | C27H33NO2

3-(4-Isopropoxyphenyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine

  • Molecular FormulaC27H33NO2
  • Average mass403.556 Da
  • Monoisotopic mass403.251129 Da
  • ChemSpider ID3636094

More details:

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

3-(4-Isopropoxyphenyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Isopropoxyphenyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine [ACD/IUPAC Name]
3-(4-Isopropoxyphényl)-N-(4-méthoxybenzyl)-3-(4-méthylphényl)-1-propanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, N-[(4-methoxyphenyl)methyl]-4-(1-methylethoxy)-γ-(4-methylphenyl)- [ACD/Index Name]
[(4-METHOXYPHENYL)METHYL][3-(4-METHYLPHENYL)-3-[4-(PROPAN-2-YLOXY)PHENYL]PROPYL]AMINE
[3-(4-ISOPROPOXYPHENYL)-3-(4-METHYLPHENYL)PROPYL][(4-METHOXYPHENYL)METHYL]AMINE
384361-15-3 [RN]
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 548.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 240.5±19.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 10.91
    ACD/KOC (pH 5.5): 25.70
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 54.35
    ACD/KOC (pH 7.4): 128.02
    Polar Surface Area: 30 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 386.3±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.03364
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0824
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.3259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5888
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5052 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.655E+006
      Log Koc:  6.823 

 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 = 4.660 (BCF = 4.575e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+007  hours   (4.667E+005 days)
    Half-Life from Model Lake : 1.222E+008  hours   (5.092E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00442         1.63         1000       
   Water     1.38            1.44e+003    1000       
   Soil      39.8            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 5.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement