ChemSpider 2D Image | N-{4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(4-nitrophenoxy)acetamide | C26H26N4O5

N-{4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(4-nitrophenoxy)acetamide

  • Molecular FormulaC26H26N4O5
  • Average mass474.508 Da
  • Monoisotopic mass474.190308 Da
  • ChemSpider ID2221341

More details:

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

Acetamide, N-[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]-2-(4-nitrophenoxy)- [ACD/Index Name]
N-{4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(4-nitrophenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Methylbenzoyl)-1-piperazinyl]phenyl}-2-(4-nitrophenoxy)acetamide [ACD/IUPAC Name]
N-{4-[4-(2-Méthylbenzoyl)-1-pipérazinyl]phényl}-2-(4-nitrophénoxy)acétamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Methylbenzoyl)piperazin-1-yl]phenyl}-2-(4-nitrophenoxy)acetamide
N-(4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)-2-(4-nitrophenoxy)acetamide
N-{4-[4-(2-Methyl-benzoyl)-piperazin-1-yl]-phenyl}-2-(4-nitro-phenoxy)-acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 762.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 415.1±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 252.74
ACD/KOC (pH 5.5): 1803.17
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.91
ACD/KOC (pH 7.4): 1882.84
Polar Surface Area: 108 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 359.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-016  (Modified Grain method)
    Subcooled liquid VP: 3.42E-013 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):  0.3268
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6182
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2551
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3816
 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):  4.56E-011 Pa (3.42E-013 mm Hg)
  Log Koa (Koawin est  ): 19.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+004 
       Octanol/air (Koa) model:  1.52E+007 
   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 = 134.1907 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 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    :  1.123E+005
      Log Koc:  5.051 

 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 = 2.107 (BCF = 128)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.247E+014  hours   (3.019E+013 days)
    Half-Life from Model Lake : 7.905E+015  hours   (3.294E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.82e-005       1.91         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.746           3.89e+004    0          
     Persistence Time: 7.77e+003 hr

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