ChemSpider 2D Image | 1-(Cyclopropylmethyl)-4-{[(4'-fluoro-4-biphenylyl)oxy]methyl}piperidine | C22H26FNO

1-(Cyclopropylmethyl)-4-{[(4'-fluoro-4-biphenylyl)oxy]methyl}piperidine

  • Molecular FormulaC22H26FNO
  • Average mass339.446 Da
  • Monoisotopic mass339.199829 Da
  • ChemSpider ID8535292

More details:

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

1-(Cyclopropylmethyl)-4-{[(4'-fluor-4-biphenylyl)oxy]methyl}piperidin [German] [ACD/IUPAC Name]
1-(Cyclopropylmethyl)-4-{[(4'-fluoro-4-biphenylyl)oxy]methyl}piperidine [ACD/IUPAC Name]
1-(Cyclopropylméthyl)-4-{[(4'-fluoro-4-biphénylyl)oxy]méthyl}pipéridine [French] [ACD/IUPAC Name]
1-(cyclopropylmethyl)-4-{[(4'-fluorobiphenyl-4-yl)oxy]methyl}piperidine
Piperidine, 1-(cyclopropylmethyl)-4-[[(4'-fluoro[1,1'-biphenyl]-4-yl)oxy]methyl]- [ACD/Index Name]
1-Cyclopropylmethyl-4-(4'-fluoro-biphenyl-4-yloxymethyl)-piperidine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±23.2 °C
Index of Refraction: 1.564
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 9.85
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 33.10
ACD/KOC (pH 7.4): 118.78
Polar Surface Area: 12 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 303.3±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.2982
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2974
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7292  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1379
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4134
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5691 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+006
      Log Koc:  6.126 

 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 = 4.159 (BCF = 1.442e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.063E+004  hours   (859.5 days)
    Half-Life from Model Lake : 2.252E+005  hours   (9383 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0081          1.92         1000       
   Water     1.16            4.32e+003    1000       
   Soil      45.3            8.64e+003    1000       
   Sediment  53.5            3.89e+004    0          
     Persistence Time: 9.99e+003 hr

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