ChemSpider 2D Image | 7-Hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4-phenyl-2H-chromen-2-one | C21H22N2O3

7-Hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID4535360

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4-phenyl- [ACD/Index Name]
7-Hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-8-[(4-méthyl-1-pipérazinyl)méthyl]-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
302551-70-8 [RN]
7-hydroxy-8-((4-methylpiperazin-1-yl)methyl)-4-phenyl-2H-chromen-2-one
7-Hydroxy-8-(4-methyl-piperazin-1-ylmethyl)-4-phenyl-chromen-2-one
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-2H-chromen-2-one
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
7-hydroxy-8-[(4-methylpiperazinyl)methyl]-4-phenylchromen-2-one

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

IFLab1_001483 [DBID]
MLS000036896 [DBID]
SMR000036023 [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: 551.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.83
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 14.43
    ACD/KOC (pH 7.4): 153.43
    Polar Surface Area: 53 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 275.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  1.736e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.5925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1338  (months      )
   Biowin4 (Primary Survey Model) :   3.0397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0047
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1514
 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):  1.22E-007 Pa (9.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  2.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.4448 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.89E+005
      Log Koc:  5.276 

 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 = 0.326 (BCF = 2.119)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.132E+014  hours   (8.885E+012 days)
    Half-Life from Model Lake : 2.326E+015  hours   (9.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.1e-008        0.522        1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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