ChemSpider 2D Image | N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}pentanamide | C23H28ClN3O2

N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}pentanamide

  • Molecular FormulaC23H28ClN3O2
  • Average mass413.940 Da
  • Monoisotopic mass413.187012 Da
  • ChemSpider ID3252163

More details:

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

N-{3-Chlor-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}pentanamid [German] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}pentanamide [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}pentanamide [French] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}pentanamide
Pentanamide, N-[3-chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-(3-chloro-4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)pentanamide
Pentanoic acid {3-chloro-4-[4-(2-methyl-benzoyl)-piperazin-1-yl]-phenyl}-amide

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

ZINC04746889 [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: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1370.46
ACD/KOC (pH 5.5): 6103.17
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1386.02
ACD/KOC (pH 7.4): 6172.47
Polar Surface Area: 53 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 340.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.6282
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7462
   Biowin2 (Non-Linear Model)     :   0.6672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9381  (months      )
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6160
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  3.95E+003 
   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 =  79.6068 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 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    :  5.988E+004
      Log Koc:  4.777 

 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 = 2.547 (BCF = 352.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.727E+010  hours   (1.97E+009 days)
    Half-Life from Model Lake : 5.157E+011  hours   (2.149E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00129         3.23         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.22            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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