ChemSpider 2D Image | 1-Benzyl-3-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)urea | C22H28FN3O

1-Benzyl-3-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)urea

  • Molecular FormulaC22H28FN3O
  • Average mass369.476 Da
  • Monoisotopic mass369.221649 Da
  • ChemSpider ID20311973

More details:

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

1-Benzyl-3-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)urea [ACD/IUPAC Name]
1-Benzyl-3-({1-[2-(4-fluorophényl)éthyl]-4-pipéridinyl}méthyl)urée [French] [ACD/IUPAC Name]
1-Benzyl-3-({1-[2-(4-fluorphenyl)ethyl]-4-piperidinyl}methyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methyl]-N'-(phenylmethyl)- [ACD/Index Name]
3-BENZYL-1-({1-[2-(4-FLUOROPHENYL)ETHYL]PIPERIDIN-4-YL}METHYL)UREA
N-benzyl-N'-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)urea

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±25.9 °C
Index of Refraction: 1.557
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 10.70
ACD/KOC (pH 7.4): 67.15
Polar Surface Area: 44 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 329.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-008 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):  1.117
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2608
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6681  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3972
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  8.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9974 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.235E+006
      Log Koc:  6.092 

 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 = 2.569 (BCF = 370.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.301E+010  hours   (3.875E+009 days)
    Half-Life from Model Lake : 1.015E+012  hours   (4.228E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       8.62e-007       2.07         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement