ChemSpider 2D Image | 6-(4-Fluorophenoxy)-N-(tetrahydro-2-furanylmethyl)-1-hexanamine | C17H26FNO2

6-(4-Fluorophenoxy)-N-(tetrahydro-2-furanylmethyl)-1-hexanamine

  • Molecular FormulaC17H26FNO2
  • Average mass295.392 Da
  • Monoisotopic mass295.194763 Da
  • ChemSpider ID2994225

More details:

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

2-Furanmethanamine, N-[6-(4-fluorophenoxy)hexyl]tetrahydro- [ACD/Index Name]
6-(4-Fluorophenoxy)-N-(tetrahydro-2-furanylmethyl)-1-hexanamine [ACD/IUPAC Name]
6-(4-Fluorophénoxy)-N-(tétrahydro-2-furanylméthyl)-1-hexanamine [French] [ACD/IUPAC Name]
6-(4-fluorophenoxy)-N-(tetrahydrofuran-2-ylmethyl)hexan-1-amine
6-(4-Fluorphenoxy)-N-(tetrahydro-2-furanylmethyl)-1-hexanamin [German] [ACD/IUPAC Name]
23723-25-3 [RN]
374613-92-0 [RN]
6-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)hexan-1-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 413.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.8±23.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.45
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 8.82
    Polar Surface Area: 30 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 281.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-006  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  31.43
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-010  atm-m3/mole
   Group Method:   2.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.780E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2647
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0971  (months      )
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4138
 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):  0.00815 Pa (6.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3153 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9276
      Log Koc:  3.967 

 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 = 2.570 (BCF = 371.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+006  hours   (7.956E+004 days)
    Half-Life from Model Lake : 2.083E+007  hours   (8.679E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00233         2.03         1000       
   Water     8.34            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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