ChemSpider 2D Image | N-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)pentanamide | C23H29N3O3

N-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)pentanamide

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID2230777

More details:

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

N-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[4-(2-Methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[4-(2-Méthoxyphényl)-1-pipérazinyl]carbonyl}phényl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
663184-92-7 [RN]
MFCD04278414
N-(4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}phenyl)pentanamide
N-(4-{[4-(2-methoxyphenyl)piperazinyl]carbonyl}phenyl)pentanamide
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]pentanamide
N-{4-[4-(2-METHOXYPHENYL)PIPERAZINE-1-CARBONYL]PHENYL}PENTANAMIDE
More...

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

MLS000064618 [DBID]
SMR000077282 [DBID]
ZINC04058307 [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: 634.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.7±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 100.09
    ACD/KOC (pH 5.5): 940.43
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.23
    ACD/KOC (pH 7.4): 941.73
    Polar Surface Area: 62 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 336.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  7.265
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.921E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0146
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2022  (months      )
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8389
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  4.23E+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 = 191.3659 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  1.592E+004
      Log Koc:  4.202 

 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 = 1.692 (BCF = 49.17)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+011  hours   (2.651E+010 days)
    Half-Life from Model Lake : 6.941E+012  hours   (2.892E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       6.89e-005       1.34         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement