ChemSpider 2D Image | 3-(2-oxo-2H-chromen-3-yl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide | C29H27N3O4

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

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID2267066

More details:

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

3-(2-oxo-2H-chromen-3-yl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
3-(2-Oxo-2H-chromen-3-yl)-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-(2-Oxo-2H-chromen-3-yl)-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3-(2-Oxo-2H-chromén-3-yl)-N-[4-(4-propionyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-(2-Oxo-2H-chromen-3-yl)-N-[4-(4-propionylpiperazin-1-yl)phenyl]benzamide
Benzamide, 3-(2-oxo-2H-1-benzopyran-3-yl)-N-[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3-(2-Oxo-2H-chromen-3-yl)-N-[4-(4-propionyl-piperazin-1-yl)-phenyl]-benzamide
3-(2-OXOCHROMEN-3-YL)-N-[4-(4-PROPANOYLPIPERAZIN-1-YL)PHENYL]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: 684.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.8±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 589.25
ACD/KOC (pH 5.5): 3331.43
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.51
ACD/KOC (pH 7.4): 3383.81
Polar Surface Area: 79 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 369.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-017  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.6332
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -16.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9075
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9120  (months      )
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9550
 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):  3.21E-012 Pa (2.41E-014 mm Hg)
  Log Koa (Koawin est  ): 20.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+005 
       Octanol/air (Koa) model:  3.05E+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 = 157.6615 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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    :  2.193E+005
      Log Koc:  5.341 

 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 = 2.159 (BCF = 144.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+015  hours   (5.3E+013 days)
    Half-Life from Model Lake : 1.388E+016  hours   (5.782E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000449        0.653        1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.31            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement