ChemSpider 2D Image | 7-Methyl-4-[(4-phenyl-1-piperazinyl)methyl]-2H-chromen-2-one | C21H22N2O2

7-Methyl-4-[(4-phenyl-1-piperazinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2845637

More details:

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

2H-1-Benzopyran-2-one, 7-methyl-4-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
7-Methyl-4-[(4-phenyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methyl-4-[(4-phenyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthyl-4-[(4-phényl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one
7-methyl-4-((4-phenylpiperazin-1-yl)methyl)-2H-chromen-2-one
7-Methyl-4-(4-phenyl-piperazin-1-ylmethyl)-chromen-2-one
7-methyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
7-methyl-4-[(4-phenylpiperazinyl)methyl]chromen-2-one
877805-29-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 24.47
    ACD/KOC (pH 5.5): 182.62
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 203.82
    ACD/KOC (pH 7.4): 1521.30
    Polar Surface Area: 33 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 277.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  75.65
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.75 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 :   4.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5348
   Biowin2 (Non-Linear Model)     :   0.5670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0379  (months      )
   Biowin4 (Primary Survey Model) :   2.9546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5864
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4637 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.716 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491E+004
      Log Koc:  4.396 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+008  hours   (1.099E+007 days)
    Half-Life from Model Lake : 2.877E+009  hours   (1.199E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000403        0.601        1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.86            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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