ChemSpider 2D Image | 3-({3-Methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(3-pyridinylmethyl)-1-propanamine | C25H23F3N2O3

3-({3-Methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(3-pyridinylmethyl)-1-propanamine

  • Molecular FormulaC25H23F3N2O3
  • Average mass456.457 Da
  • Monoisotopic mass456.166077 Da
  • ChemSpider ID430146

More details:

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

3-({3-Methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(3-pyridinylmethyl)-1-propanamine [ACD/IUPAC Name]
3-({3-Méthyl-2-[(2,3,4-trifluorophénoxy)méthyl]-1-benzofuran-4-yl}oxy)-N-(3-pyridinylméthyl)-1-propanamine [French] [ACD/IUPAC Name]
3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine
3-({3-Methyl-2-[(2,3,4-trifluorphenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(3-pyridinylmethyl)-1-propanamin [German] [ACD/IUPAC Name]
3-[[3-Methyl-2-[[2,3,4-Tris(Fluoranyl)phenoxy]methyl]-1-Benzofuran-4-Yl]oxy]-N-(Pyridin-3-Ylmethyl)propan-1-Amine
3-Pyridinemethanamine, N-[3-[[3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-4-benzofuranyl]oxy]propyl]- [ACD/Index Name]
{3-[3-Methyl-2-(2,3,4-trifluoro-phenoxymethyl)-benzofuran-4-yloxy]-propyl}-pyridin-3-ylmethyl-amine
2XQ
3-(3-methyl-2-((2,3,4-trifluorophenoxy)methyl)benzofuran-4-yloxy)-N-(pyridin-3-ylmethyl)propan-1-amine
CHEMBL347048
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS115230 [DBID]
AIDS-115230 [DBID]
RO-0904879 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 24.18
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 284.19
ACD/KOC (pH 7.4): 848.47
Polar Surface Area: 57 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 356.2±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 9.38E-009 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):  3.758
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5820
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8431
 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):  1.25E-006 Pa (9.38E-009 mm Hg)
  Log Koa (Koawin est  ): 18.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  2.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.2206 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.398 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.153E+007
      Log Koc:  7.618 

 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 = 3.687 (BCF = 4861)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+011  hours   (4.782E+009 days)
    Half-Life from Model Lake : 1.252E+012  hours   (5.216E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       1.74e-006       0.846        1000       
   Water     1.62            4.32e+003    1000       
   Soil      66.2            8.64e+003    1000       
   Sediment  32.1            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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