ChemSpider 2D Image | 4-(N-Acetyl-4-fluorophenylalanyl)-N-benzyl-1-piperazinecarboxamide | C23H27FN4O3

4-(N-Acetyl-4-fluorophenylalanyl)-N-benzyl-1-piperazinecarboxamide

  • Molecular FormulaC23H27FN4O3
  • Average mass426.484 Da
  • Monoisotopic mass426.206726 Da
  • ChemSpider ID567905

More details:

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

1-Piperazinecarboxamide, 4-[2-(acetylamino)-3-(4-fluorophenyl)-1-oxopropyl]-N-(phenylmethyl)- [ACD/Index Name]
4-(N-Acetyl-4-fluorophenylalanyl)-N-benzyl-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(N-Acétyl-4-fluorophénylalanyl)-N-benzyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(N-Acetyl-4-fluorphenylalanyl)-N-benzyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-[2-Acetylamino-3-(4-fluoro-phenyl)-propionyl]-piperazine-1-carboxylic acid benzylamide
N-BENZYL-4-[2-ACETAMIDO-3-(4-FLUOROPHENYL)PROPANOYL]PIPERAZINE-1-CARBOXAMIDE

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

ASN 07023875 [DBID]
MLS000030066 [DBID]
SMR000007611 [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: 760.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 413.9±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.95
ACD/KOC (pH 5.5): 275.02
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.95
ACD/KOC (pH 7.4): 275.02
Polar Surface Area: 82 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 341.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-015  (Modified Grain method)
    Subcooled liquid VP: 5.77E-012 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):  54.69
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1757.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.276E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -20.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3376
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2948
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7950
 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):  7.69E-010 Pa (5.77E-012 mm Hg)
  Log Koa (Koawin est  ): 22.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+003 
       Octanol/air (Koa) model:  3.83E+009 
   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 =  64.0729 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 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    :  1.845E+005
      Log Koc:  5.266 

 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 = 0.727 (BCF = 5.339)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+019  hours   (4.539E+017 days)
    Half-Life from Model Lake : 1.188E+020  hours   (4.951E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.75e-010       4.01         1000       
   Water     27.6            4.32e+003    1000       
   Soil      72.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.64e+003 hr

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