ChemSpider 2D Image | N-(4-Fluorophenyl)-N'-{2-[4-(4-methylbenzyl)-1-piperazinyl]ethyl}ethanediamide | C22H27FN4O2

N-(4-Fluorophenyl)-N'-{2-[4-(4-methylbenzyl)-1-piperazinyl]ethyl}ethanediamide

  • Molecular FormulaC22H27FN4O2
  • Average mass398.474 Da
  • Monoisotopic mass398.211792 Da
  • ChemSpider ID2133240

More details:

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

Ethanediamide, N1-(4-fluorophenyl)-N2-[2-[4-[(4-methylphenyl)methyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
N-(4-Fluorophenyl)-N'-{2-[4-(4-methylbenzyl)-1-piperazinyl]ethyl}ethanediamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-N'-{2-[4-(4-méthylbenzyl)-1-pipérazinyl]éthyl}éthanediamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-N'-{2-[4-(4-methylbenzyl)-1-piperazinyl]ethyl}ethandiamid [German] [ACD/IUPAC Name]
350477-31-5 [RN]
N'-(4-fluorophenyl)-N-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethyl]oxamide
N-(4-fluorophenyl)-N'-{2-[4-(4-methylbenzyl)piperazin-1-yl]ethyl}ethanediamide
N-(4-Fluoro-phenyl)-N'-{2-[4-(4-methyl-benzyl)-piperazin-1-yl]-ethyl}-oxalamide
N`-(4-FLUOROPHENYL)-N-(2-{4-[(4-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}ETHYL)ETHANEDIAMIDE
N1-(4-fluorophenyl)-N2-{2-[4-(4-methylbenzyl)-1-piperazinyl]ethyl}ethanediamide

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

BIM-0026927.P001 [DBID]
CBMicro_027173 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.43
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 14.79
    ACD/KOC (pH 7.4): 217.24
    Polar Surface Area: 65 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 324.9±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-014  (Modified Grain method)
    Subcooled liquid VP: 3.55E-011 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):  59.24
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -16.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1877
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0200
 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):  4.73E-009 Pa (3.55E-011 mm Hg)
  Log Koa (Koawin est  ): 18.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  634 
       Octanol/air (Koa) model:  1.64E+006 
   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 = 225.0526 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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    :  1.038E+004
      Log Koc:  4.016 

 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 = 0.853 (BCF = 7.135)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+015  hours   (1.271E+014 days)
    Half-Life from Model Lake : 3.329E+016  hours   (1.387E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       7.82e-008       1.14         1000       
   Water     22.8            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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