ChemSpider 2D Image | 3-[1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine | C19H22FNO

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

  • Molecular FormulaC19H22FNO
  • Average mass299.383 Da
  • Monoisotopic mass299.168549 Da
  • ChemSpider ID8147558

More details:

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

1-Isobenzofuranpropanamine, 1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl- [ACD/Index Name]
3-[1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-[1-(4-Fluorophényl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-[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: 381.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±27.9 °C
Index of Refraction: 1.554
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 19.91
Polar Surface Area: 12 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 270.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  32.97
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9415
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6822
 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):  0.00553 Pa (4.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0364 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.277E+004
      Log Koc:  4.631 

 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 = 2.530 (BCF = 339)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+005  hours   (1.513E+004 days)
    Half-Life from Model Lake : 3.961E+006  hours   (1.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00398         2.64         1000       
   Water     4.22            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.05            3.89e+004    0          
     Persistence Time: 7.39e+003 hr

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