ChemSpider 2D Image | 8-Methoxy-3-[4-(3-phenyl-allyl)-piperazine-1-carbonyl]-chromen-2-one | C24H24N2O4

8-Methoxy-3-[4-(3-phenyl-allyl)-piperazine-1-carbonyl]-chromen-2-one

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID892513

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-benzopyran-2-one, 8-methoxy-3-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
8-Methoxy-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Methoxy-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-one [ACD/IUPAC Name]
8-Méthoxy-3-({4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}carbonyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-Methoxy-3-[4-(3-phenyl-allyl)-piperazine-1-carbonyl]-chromen-2-one
3-[(4-cinnamyl-1-piperazinyl)carbonyl]-8-methoxy-2H-chromen-2-one
3-{[4-((2E)-3-phenylprop-2-enyl)piperazinyl]carbonyl}-8-methoxychromen-2-one
8-methoxy-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-2H-chromen-2-one
8-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]chromen-2-one
8-methoxy-3-{[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]carbonyl}-2H-chromen-2-one

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

A2562/0109179 [DBID]
AG-205/14676016 [DBID]
BAS 03767701 [DBID]
MLS000061865 [DBID]
SMR000070724 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.3±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 37.47
ACD/KOC (pH 5.5): 329.64
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 122.69
ACD/KOC (pH 7.4): 1079.30
Polar Surface Area: 59 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 321.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  26.03
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -15.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7562
 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):  3.65E-008 Pa (2.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.1 
       Octanol/air (Koa) model:  4.56E+005 
   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 = 205.0324 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.6324 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.924999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.082 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.071E+005
      Log Koc:  5.030 

 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 = 1.142 (BCF = 13.87)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.645E+014  hours   (1.519E+013 days)
    Half-Life from Model Lake : 3.977E+015  hours   (1.657E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       1.05e-007       0.89         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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