ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-N-[3-(4-chlorophenyl)-4-oxo-4H-chromen-2-yl]acetamide | C28H26ClN3O3

2-(4-Benzyl-1-piperazinyl)-N-[3-(4-chlorophenyl)-4-oxo-4H-chromen-2-yl]acetamide

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID18478289

More details:

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

1-Piperazineacetamide, N-[3-(4-chlorophenyl)-4-oxo-4H-1-benzopyran-2-yl]-4-(phenylmethyl)- [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)-N-[3-(4-chlorophenyl)-4-oxo-4H-chromen-2-yl]acetamide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-N-[3-(4-chlorophényl)-4-oxo-4H-chromén-2-yl]acétamide [French] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-N-[3-(4-chlorphenyl)-4-oxo-4H-chromen-2-yl]acetamid [German] [ACD/IUPAC Name]
2-(4-benzylpiperazin-1-yl)-N-[3-(4-chlorophenyl)-4-oxo-4H-chromen-2-yl]acetamide
2-(4-Benzyl-piperazin-1-yl)-N-[3-(4-chloro-phenyl)-4-oxo-4H-chromen-2-yl]-acetamide
2-(4-benzylpiperazin-1-yl)-N-[3-(4-chlorophenyl)-4-oxochromen-2-yl]acetamide
883963-10-8 [RN]
AGN-PC-018HV2
AKOS002373753
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 663.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.8±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 136.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 34.96
    ACD/KOC (pH 5.5): 206.26
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 438.53
    ACD/KOC (pH 7.4): 2587.38
    Polar Surface Area: 62 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 358.1±5.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.7508
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.621 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.765E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -17.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3993
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6676  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2841
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9815
 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):  1.05E-010 Pa (7.85E-013 mm Hg)
  Log Koa (Koawin est  ): 21.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  2.64E+008 
   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 = 244.2745 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  1.333E+006
      Log Koc:  6.125 

 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 = 1.216 (BCF = 16.43)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+016  hours   (6.244E+014 days)
    Half-Life from Model Lake : 1.635E+017  hours   (6.812E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       3.78e-007       0.75         1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr

    Click to predict properties on the Chemicalize site


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