ChemSpider 2D Image | N-(4-Fluorobenzyl)dibenzo[b,d]furan-3-amine | C19H14FNO

N-(4-Fluorobenzyl)dibenzo[b,d]furan-3-amine

  • Molecular FormulaC19H14FNO
  • Average mass291.319 Da
  • Monoisotopic mass291.105957 Da
  • ChemSpider ID2239409

More details:

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

3-Dibenzofuranamine, N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)dibenzo[b,d]furan-3-amin [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)dibenzo[b,d]furan-3-amine [ACD/IUPAC Name]
N-(4-Fluorobenzyl)dibenzo[b,d]furan-3-amine [French] [ACD/IUPAC Name]
713505-65-8 [RN]
AC1MGUIF
AGN-PC-0KN53H
AKOS001477044
Ambcb7928723
dibenzo[b,d]furan-3-yl(4-fluorobenzyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42767424 [DBID]
ZINC04622009 [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: 459.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±23.2 °C
    Index of Refraction: 1.715
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4656.80
    ACD/KOC (pH 5.5): 14653.01
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4704.82
    ACD/KOC (pH 7.4): 14804.13
    Polar Surface Area: 25 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 224.8±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.06302
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30684 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.687E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4349
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2602
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4988
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9275 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.73E+006
      Log Koc:  6.238 

 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 = 3.114 (BCF = 1300)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+005  hours   (1.11E+004 days)
    Half-Life from Model Lake : 2.907E+006  hours   (1.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0137          1.8          1000       
   Water     7.38            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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