ChemSpider 2D Image | 2-{4-[2-(Cyclopropylamino)-2-oxoethyl]-1-piperazinyl}-N-(4-fluorophenyl)-2-phenylacetamide | C23H27FN4O2

2-{4-[2-(Cyclopropylamino)-2-oxoethyl]-1-piperazinyl}-N-(4-fluorophenyl)-2-phenylacetamide

  • Molecular FormulaC23H27FN4O2
  • Average mass410.484 Da
  • Monoisotopic mass410.211792 Da
  • ChemSpider ID11018581

More details:

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

1,4-Piperazinediacetamide, N4-cyclopropyl-N1-(4-fluorophenyl)-α1-phenyl- [ACD/Index Name]
2-{4-[2-(Cyclopropylamino)-2-oxoethyl]-1-piperazinyl}-N-(4-fluorophenyl)-2-phenylacetamide [ACD/IUPAC Name]
2-{4-[2-(Cyclopropylamino)-2-oxoéthyl]-1-pipérazinyl}-N-(4-fluorophényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
2-{4-[2-(Cyclopropylamino)-2-oxoethyl]-1-piperazinyl}-N-(4-fluorphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
2-{4-[(CYCLOPROPYLCARBAMOYL)METHYL]PIPERAZIN-1-YL}-N-(4-FLUOROPHENYL)-2-PHENYLACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.0±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 113.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 20.60
ACD/KOC (pH 5.5): 281.82
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.64
ACD/KOC (pH 7.4): 364.33
Polar Surface Area: 65 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 319.5±5.0 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  17.75
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -15.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1200
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7116
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 17.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  1.52E+005 
   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 = 209.3964 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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    :  2.567E+004
      Log Koc:  4.409 

 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 = 1.258 (BCF = 18.11)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.659E+013  hours   (3.608E+012 days)
    Half-Life from Model Lake : 9.446E+014  hours   (3.936E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       2.67e-006       1.23         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr

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