ChemSpider 2D Image | 4-[(4-Benzyl-1-piperazinyl)methyl]-6-chloro-7-methyl-2H-chromen-2-one | C22H23ClN2O2

4-[(4-Benzyl-1-piperazinyl)methyl]-6-chloro-7-methyl-2H-chromen-2-one

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID1566789

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

2H-1-Benzopyran-2-one, 6-chloro-7-methyl-4-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperazinyl)methyl]-6-chlor-7-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperazinyl)methyl]-6-chloro-7-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipérazinyl)méthyl]-6-chloro-7-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methyl-2H-chromen-2-one
4-((4-benzylpiperazin-1-yl)methyl)-6-chloro-7-methyl-2H-chromen-2-one
4-(4-Benzyl-piperazin-1-ylmethyl)-6-chloro-7-methyl-chromen-2-one
4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one
6-chloro-7-methyl-4-{[4-benzylpiperazinyl]methyl}chromen-2-one
782464-93-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000058098 [DBID]
SMR000067529 [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: 540.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 16.86
    ACD/KOC (pH 5.5): 94.36
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 423.90
    ACD/KOC (pH 7.4): 2372.51
    Polar Surface Area: 33 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 303.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  102.2
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8325  (months      )
   Biowin4 (Primary Survey Model) :   2.8526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1769
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.7971 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.860 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.017895 E-17 cm3/molecule-sec
      Half-Life =     0.190 Days (at 7E11 mol/cm3)
      Half-Life =      4.570 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.029E+005
      Log Koc:  5.307 

 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 = 1.635 (BCF = 43.2)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+008  hours   (9.471E+006 days)
    Half-Life from Model Lake :  2.48E+009  hours   (1.033E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00196         0.725        1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.297           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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