ChemSpider 2D Image | 7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one | C25H28N2O2

7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID1432256
  • Double-bond stereo - Double-bond stereo


More details:






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

2H-1-Benzopyran-2-one, 7,8-dimethyl-4-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]methyl]- [ACD/Index Name]
7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Diméthyl-4-({4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7,8-dimethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2H-chromen-2-one
(E)-4-((4-cinnamylpiperazin-1-yl)methyl)-7,8-dimethyl-2H-chromen-2-one
4-{[4-((2E)-3-phenylprop-2-enyl)piperazinyl]methyl}-7,8-dimethylchromen-2-one
556020-65-6 [RN]
7,8-dimethyl-4-({4-[(E)-3-phenyl-2-propenyl]piperazino}methyl)-2H-chromen-2-one
7,8-dimethyl-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 18.31
    ACD/KOC (pH 5.5): 80.57
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 707.14
    ACD/KOC (pH 7.4): 3112.12
    Polar Surface Area: 33 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 336.3±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) =  4.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
        Subcooled liquid VP: 3.22E-009 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):  6.164
           log Kow used: 4.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.2211 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.12E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.692E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.42  (KowWin est)
      Log Kaw used:  -11.339  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.759
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5637
       Biowin2 (Non-Linear Model)     :   0.5197
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8435  (months      )
       Biowin4 (Primary Survey Model) :   2.8080  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0671
       Biowin6 (MITI Non-Linear Model):   0.0102
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9838
     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):  4.29E-007 Pa (3.22E-009 mm Hg)
      Log Koa (Koawin est  ): 15.759
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.99 
           Octanol/air (Koa) model:  1.41E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 287.0790 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 294.6790 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =   26.826 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =   26.134 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.474998 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    80.598 Min (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    60.448 Min (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.162E+006
          Log Koc:  6.065 
    
     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 = 2.704 (BCF = 505.7)
           log Kow used: 4.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.03E+010  hours   (4.293E+008 days)
        Half-Life from Model Lake : 1.124E+011  hours   (4.684E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              51.76  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    51.27  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       0.000206        0.537        1000       
       Water     7.9             1.44e+003    1000       
       Soil      85.6            2.88e+003    1000       
       Sediment  6.48            1.3e+004     0          
         Persistence Time: 3.03e+003 hr
    
    
    
    
                        

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