ChemSpider 2D Image | N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-phenylacetamide | C22H27N3O2

N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-phenylacetamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID899409

More details:






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

Benzeneacetamide, N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-pipérazinyl)phényl]-2-phénylacétamide [French] [ACD/IUPAC Name]
N-[4-(4-Butyrylpiperazin-1-yl)phenyl]-2-phenylacetamide
688333-49-5 [RN]
AC1LKRLC
AGN-PC-0JZTL0
AKOS000431720
MCULE-8983116791
More...

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

AG-670/42443749 [DBID]
BAS 07535223 [DBID]
ZINC00724980 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 636.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 80.52
ACD/KOC (pH 5.5): 787.40
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 86.98
ACD/KOC (pH 7.4): 850.61
Polar Surface Area: 53 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 310.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  12.94
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9754  (months      )
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0103
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6446
 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):  1.09E-007 Pa (8.21E-010 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6709 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.253E+004
      Log Koc:  4.720 

 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 = 1.632 (BCF = 42.85)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+011  hours   (4.92E+009 days)
    Half-Life from Model Lake : 1.288E+012  hours   (5.367E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       8.32e-005       1.93         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement