ChemSpider 2D Image | N-{[5-(2-Fluorophenyl)-2-furyl]methyl}-1-butanamine | C15H18FNO

N-{[5-(2-Fluorophenyl)-2-furyl]methyl}-1-butanamine

  • Molecular FormulaC15H18FNO
  • Average mass247.308 Da
  • Monoisotopic mass247.137238 Da
  • ChemSpider ID2268587

More details:

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

2-Furanmethanamine, N-butyl-5-(2-fluorophenyl)- [ACD/Index Name]
N-{[5-(2-Fluorophenyl)-2-furyl]methyl}-1-butanamine [ACD/IUPAC Name]
N-{[5-(2-Fluorophényl)-2-furyl]méthyl}-1-butanamine [French] [ACD/IUPAC Name]
N-{[5-(2-Fluorophenyl)-2-furyl]methyl}butan-1-amine
N-{[5-(2-Fluorphenyl)-2-furyl]methyl}-1-butanamin [German] [ACD/IUPAC Name]
881455-41-0 [RN]
AB01322346-02
AC1MH5U2
AGN-PC-0KNMWH
AKOS000284491
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369357 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 147.9±25.1 °C
    Index of Refraction: 1.515
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 5.65
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 32.37
    ACD/KOC (pH 7.4): 163.80
    Polar Surface Area: 25 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 232.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  48.78
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -4.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0821
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1693
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1141
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1954 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+005
      Log Koc:  5.059 

 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 = 2.644 (BCF = 440.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3278  hours   (136.6 days)
    Half-Life from Model Lake :  3.59E+004  hours   (1496 days)

 Removal In Wastewater Treatment:
    Total removal:              47.44  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0677          1.71         1000       
   Water     15.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.23            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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