ChemSpider 2D Image | N-{2-[(2-Fluorobenzyl)oxy]benzyl}cyclopentanamine | C19H22FNO

N-{2-[(2-Fluorobenzyl)oxy]benzyl}cyclopentanamine

  • Molecular FormulaC19H22FNO
  • Average mass299.383 Da
  • Monoisotopic mass299.168549 Da
  • ChemSpider ID728430

More details:

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

Benzenemethanamine, N-cyclopentyl-2-[(2-fluorophenyl)methoxy]- [ACD/Index Name]
N-{2-[(2-Fluorbenzyl)oxy]benzyl}cyclopentanamin [German] [ACD/IUPAC Name]
N-{2-[(2-Fluorobenzyl)oxy]benzyl}cyclopentanamine [ACD/IUPAC Name]
N-{2-[(2-Fluorobenzyl)oxy]benzyl}cyclopentanamine [French] [ACD/IUPAC Name]
774188-35-1 [RN]
AC1LH8PT
AGN-PC-0JWQUE
AKOS001477745
Cyclopentyl-[2-(2-fluoro-benzyloxy)-benzyl]-amine
cyclopentyl{2-[(2-fluorobenzyl)oxy]benzyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41989639 [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: 415.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.8±24.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 4.99
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 25.54
    Polar Surface Area: 21 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 43.7±5.0 dyne/cm
    Molar Volume: 264.6±5.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  3.733
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0808
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0969  (months      )
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0273
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 11.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6446 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.177E+004
      Log Koc:  4.791 

 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 = 3.383 (BCF = 2416)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.932E+004  hours   (4138 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.515E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0183          2.01         1000       
   Water     5.86            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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