ChemSpider 2D Image | 3-(2-Furyl)-3-(2-methoxyphenyl)-N-propyl-1-propanamine | C17H23NO2

3-(2-Furyl)-3-(2-methoxyphenyl)-N-propyl-1-propanamine

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID3192566

More details:

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

[3-Furan-2-yl-3-(2-methoxy-phenyl)-propyl]-propyl-amine
2-Furanpropanamine, γ-(2-methoxyphenyl)-N-propyl- [ACD/Index Name]
3-(2-Furyl)-3-(2-methoxyphenyl)-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Furyl)-3-(2-methoxyphenyl)-N-propyl-1-propanamine [ACD/IUPAC Name]
3-(2-Furyl)-3-(2-méthoxyphényl)-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
[3-(2-furyl)-3-(2-methoxyphenyl)propyl]-propyl-amine
3-(furan-2-yl)-3-(2-methoxyphenyl)-N-propylpropan-1-amine
849010-35-1 [RN]

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

MLS000558120 [DBID]
SMR000148836 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 379.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.3±27.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.44
    Polar Surface Area: 34 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 267.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-006  (Modified Grain method)
    Subcooled liquid VP: 8.3E-005 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):  21.65
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.1872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3868
 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):  0.0111 Pa (8.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0097 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2752 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.476E+004
      Log Koc:  4.977 

 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 = 2.830 (BCF = 676.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.865E+004  hours   (2027 days)
    Half-Life from Model Lake : 5.308E+005  hours   (2.212E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0349          1.21         1000       
   Water     13.5            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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