ChemSpider 2D Image | N-(3-Fluorophenyl)-2-(methyl{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}amino)acetamide | C23H29FN4O2

N-(3-Fluorophenyl)-2-(methyl{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}amino)acetamide

  • Molecular FormulaC23H29FN4O2
  • Average mass412.500 Da
  • Monoisotopic mass412.227448 Da
  • ChemSpider ID7138860

More details:

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

Acetamide, N-(3-fluorophenyl)-2-[methyl[2-[4-[(2-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl]amino]- [ACD/Index Name]
N-(3-Fluorophenyl)-2-(methyl{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}amino)acetamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-(méthyl{2-[4-(2-méthylbenzyl)-1-pipérazinyl]-2-oxoéthyl}amino)acétamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-2-(methyl{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}amino)acetamid [German] [ACD/IUPAC Name]
N-(3-FLUOROPHENYL)-2-[METHYL(2-{4-[(2-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}-2-OXOETHYL)AMINO]ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 85.81
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.21
ACD/KOC (pH 7.4): 347.19
Polar Surface Area: 56 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 336.4±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-010 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):  70.26
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.821E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1944
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1878  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0996
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 16.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  9.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6594 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.728E+004
      Log Koc:  4.888 

 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 = 0.708 (BCF = 5.105)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+013  hours   (1.16E+012 days)
    Half-Life from Model Lake : 3.038E+014  hours   (1.266E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.36e-006       1.15         1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

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