ChemSpider 2D Image | 1-[4-(Benzyloxy)benzyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine | C25H24FNO

1-[4-(Benzyloxy)benzyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC25H24FNO
  • Average mass373.463 Da
  • Monoisotopic mass373.184204 Da
  • ChemSpider ID1150774

More details:

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

1-[4-(Benzyloxy)benzyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-4-(4-fluorophényl)-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-4-(4-fluorphenyl)-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
Pyridine, 4-(4-fluorophenyl)-1,2,3,6-tetrahydro-1-[[4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
4-(4-FLUOROPHENYL)-1-[(4-PHENYLMETHOXYPHENYL)METHYL]-3,6-DIHYDRO-2H-PYRIDINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.2±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 25.76
ACD/KOC (pH 5.5): 78.96
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1298.58
ACD/KOC (pH 7.4): 3979.54
Polar Surface Area: 12 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 320.2±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  0.09598
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1855
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5314
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  40.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1427 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.388E+006
      Log Koc:  6.924 

 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 = 4.417 (BCF = 2.612e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+006  hours   (7.058E+004 days)
    Half-Life from Model Lake : 1.848E+007  hours   (7.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.000924        0.245        1000       
   Water     0.922           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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