ChemSpider 2D Image | 3-[5-(Aminomethyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine | C20H25FN2O

3-[5-(Aminomethyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine

  • Molecular FormulaC20H25FN2O
  • Average mass328.424 Da
  • Monoisotopic mass328.195099 Da
  • ChemSpider ID9647757

More details:

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

1-Isobenzofuranpropanamine, 5-(aminomethyl)-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl- [ACD/Index Name]
3-[5-(Aminomethyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-[5-(Aminométhyl)-1-(4-fluorophényl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-[5-(Aminomethyl)-1-(4-fluorphenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 290.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  136.7
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8015
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6153  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1348
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4168
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 14.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  35.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3533 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+005
      Log Koc:  5.002 

 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 = 1.819 (BCF = 65.91)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+009  hours   (1.395E+008 days)
    Half-Life from Model Lake : 3.651E+010  hours   (1.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       7.62e-007       1.9          1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr

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