ChemSpider 2D Image | N-[3-Chloro-4-(4-isobutyryl-1-piperazinyl)phenyl]hexanamide | C20H30ClN3O2

N-[3-Chloro-4-(4-isobutyryl-1-piperazinyl)phenyl]hexanamide

  • Molecular FormulaC20H30ClN3O2
  • Average mass379.924 Da
  • Monoisotopic mass379.202667 Da
  • ChemSpider ID1300382

More details:

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

Hexanamide, N-[3-chloro-4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[3-Chlor-4-(4-isobutyryl-1-piperazinyl)phenyl]hexanamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-isobutyryl-1-piperazinyl)phenyl]hexanamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-isobutyryl-1-pipérazinyl)phényl]hexanamide [French] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-isobutyrylpiperazin-1-yl)phenyl]hexanamide
Hexanoic acid [3-chloro-4-(4-isobutyryl-piperazin-1-yl)-phenyl]-amide
N-{3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}hexanamide

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

ZINC01858842 [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: 588.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 580.00
ACD/KOC (pH 5.5): 3296.34
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 587.60
ACD/KOC (pH 7.4): 3339.59
Polar Surface Area: 53 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 328.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-009 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):  2.073
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.6460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0881  (months      )
   Biowin4 (Primary Survey Model) :   3.5262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0082
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1615
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7594 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.138E+004
      Log Koc:  4.330 

 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 = 2.269 (BCF = 185.9)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+009  hours   (1.761E+008 days)
    Half-Life from Model Lake : 4.611E+010  hours   (1.921E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000443        3.26         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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