ChemSpider 2D Image | N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide | C30H29N3O4

N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide

  • Molecular FormulaC30H29N3O4
  • Average mass495.569 Da
  • Monoisotopic mass495.215820 Da
  • ChemSpider ID3001888

More details:

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

Benzamide, N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]-3-(2-oxo-2H-1-benzopyran-3-yl)- [ACD/Index Name]
N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamid [German] [ACD/IUPAC Name]
N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide [ACD/IUPAC Name]
N-[4-(4-Isobutyryl-1-pipérazinyl)phényl]-3-(2-oxo-2H-chromén-3-yl)benzamide [French] [ACD/IUPAC Name]
N-[4-(4-Isobutyrylpiperazin-1-yl)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide
843670-28-0 [RN]
N-[4-(4-Isobutyryl-piperazin-1-yl)-phenyl]-3-(2-oxo-2H-chromen-3-yl)-benzamide
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
N-{4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-3-(2-oxo-2H-chromen-3-yl)benzamide
N-{4-[4-(2-METHYLPROPANOYL)PIPERAZIN-1-YL]PHENYL}-3-(2-OXOCHROMEN-3-YL)BENZAMIDE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 686.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.0±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 141.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 762.89
    ACD/KOC (pH 5.5): 4013.04
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.45
    ACD/KOC (pH 7.4): 4058.06
    Polar Surface Area: 79 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 386.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-018  (Modified Grain method)
    Subcooled liquid VP: 1.81E-014 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):  0.2266
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -16.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9008
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8810  (months      )
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1162
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2264
 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):  2.41E-012 Pa (1.81E-014 mm Hg)
  Log Koa (Koawin est  ): 20.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+006 
       Octanol/air (Koa) model:  6.04E+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 = 158.9464 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  3.461E+005
      Log Koc:  5.539 

 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 = 2.481 (BCF = 302.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.727E+014  hours   (4.053E+013 days)
    Half-Life from Model Lake : 1.061E+016  hours   (4.421E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000763        0.651        1000       
   Water     8.52            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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