ChemSpider 2D Image | 3-(2-Furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine | C22H25NO2

3-(2-Furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID2211223

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

2-Furanpropanamine, N-[(4-methoxyphenyl)methyl]-γ-(4-methylphenyl)- [ACD/Index Name]
3-(2-Furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)-1-propanamine [ACD/IUPAC Name]
3-(2-Furyl)-N-(4-méthoxybenzyl)-3-(4-méthylphényl)-1-propanamine [French] [ACD/IUPAC Name]
(3R)-3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
[3-(FURAN-2-YL)-3-(4-METHYLPHENYL)PROPYL][(4-METHOXYPHENYL)METHYL]AMINE
3-(2-furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)propan-1-amine
3-(furan-2-yl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)propan-1-amine
3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
796887-10-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-281/41668140 [DBID]
NCGC00100863-01 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 460.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.27
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 3.71
    ACD/KOC (pH 7.4): 19.95
    Polar Surface Area: 34 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 311.7±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  0.768
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9829
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1083
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3464
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  4.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5441 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.778E+006
      Log Koc:  6.250 

 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 = 3.810 (BCF = 6459)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+006  hours   (4.468E+004 days)
    Half-Life from Model Lake :  1.17E+007  hours   (4.874E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00554         1.19         1000       
   Water     4               900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  47.8            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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