ChemSpider 2D Image | ortho-fluoro 4-ANBP | C18H21FN2

ortho-fluoro 4-ANBP

  • Molecular FormulaC18H21FN2
  • Average mass284.371 Da
  • Monoisotopic mass284.168884 Da
  • ChemSpider ID757438

More details:

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

1-Benzyl-N-(2-fluorophenyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(2-fluorophényl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-Benzyl-N-(2-fluorphenyl)-4-piperidinamin [German] [ACD/IUPAC Name]
416876-71-6 [RN]
4-Piperidinamine, N-(2-fluorophenyl)-1-(phenylmethyl)- [ACD/Index Name]
ortho-fluoro 4-ANBP
(1-benzyl-4-piperidyl)-(2-fluorophenyl)amine
(1-Benzyl-piperidin-4-yl)-(2-fluoro-phenyl)-amine
1-benzyl-N-(2-fluorophenyl)piperidin-4-amine
AB00086268-01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000106896 [DBID]
SMR000111272 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 401.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.6±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.36
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 51.32
    ACD/KOC (pH 7.4): 376.08
    Polar Surface Area: 15 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 245.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  56.27
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7960  (months      )
   Biowin4 (Primary Survey Model) :   3.0594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6052
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 12.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  0.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4198 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.783E+004
      Log Koc:  4.831 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.912E+006  hours   (2.047E+005 days)
    Half-Life from Model Lake : 5.359E+007  hours   (2.233E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000947        1.77         1000       
   Water     8.55            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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