ChemSpider 2D Image | N-{5-Chloro-2-[(2-fluorobenzyl)oxy]benzyl}cyclopentanamine | C19H21ClFNO

N-{5-Chloro-2-[(2-fluorobenzyl)oxy]benzyl}cyclopentanamine

  • Molecular FormulaC19H21ClFNO
  • Average mass333.828 Da
  • Monoisotopic mass333.129578 Da
  • ChemSpider ID1417221

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

Benzenemethanamine, 5-chloro-N-cyclopentyl-2-[(2-fluorophenyl)methoxy]- [ACD/Index Name]
N-{5-Chlor-2-[(2-fluorbenzyl)oxy]benzyl}cyclopentanamin [German] [ACD/IUPAC Name]
N-{5-Chloro-2-[(2-fluorobenzyl)oxy]benzyl}cyclopentanamine [ACD/IUPAC Name]
N-{5-Chloro-2-[(2-fluorobenzyl)oxy]benzyl}cyclopentanamine [French] [ACD/IUPAC Name]
[5-Chloro-2-(2-fluoro-benzyloxy)-benzyl]-cyclopentyl-amine
{5-chloro-2-[(2-fluorobenzyl)oxy]benzyl}cyclopentylamine
774188-45-3 [RN]
AC1LY5FM
AGN-PC-0K9C3Y
AKOS001477788
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41989694 [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: 439.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±27.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 8.08
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 23.06
    ACD/KOC (pH 7.4): 88.96
    Polar Surface Area: 21 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 275.5±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-007  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.658
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -6.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1181
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8142  (months      )
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3342
 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):  0.000804 Pa (6.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  0.705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0952 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1E+005
      Log Koc:  5.000 

 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 = 3.879 (BCF = 7576)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+005  hours   (5873 days)
    Half-Life from Model Lake : 1.538E+006  hours   (6.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0129          2.35         1000       
   Water     2.82            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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