ChemSpider 2D Image | 4-[(4-Phenyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one | C23H24N2O2

4-[(4-Phenyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one

  • Molecular FormulaC23H24N2O2
  • Average mass360.449 Da
  • Monoisotopic mass360.183777 Da
  • ChemSpider ID1436223

More details:

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

4-[(4-Phenyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-on [German] [ACD/IUPAC Name]
4-[(4-Phenyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one [ACD/IUPAC Name]
4-[(4-Phényl-1-pipérazinyl)méthyl]-7,8-dihydrocyclopenta[g]chromén-2(6H)-one [French] [ACD/IUPAC Name]
4-[(4-phenylpiperazin-1-yl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
Indeno[5,6-b]pyran-2(6H)-one, 7,8-dihydro-4-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
4-((4-phenylpiperazin-1-yl)methyl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-[(4-phenylpiperazin-1-yl)methyl]-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
4-[(4-phenylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
4-[(4-phenylpiperazinyl)methyl]-6,7,8-trihydrocyclopenta[2,1-g]chromen-2-one
8-(4-Phenyl-piperazin-1-ylmethyl)-2,3-dihydro-1H-5-oxa-cyclopenta[b]naphthalen-6-one
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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: 548.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 50.73
    ACD/KOC (pH 5.5): 307.43
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 423.99
    ACD/KOC (pH 7.4): 2569.56
    Polar Surface Area: 33 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 290.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  8.532
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7307 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 :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.264E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5770
   Biowin2 (Non-Linear Model)     :   0.6171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9055  (months      )
   Biowin4 (Primary Survey Model) :   2.8485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0858
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4828
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.4904 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.459 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.26E+004
      Log Koc:  4.967 

 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 = 2.731 (BCF = 538.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.243E+008  hours   (1.768E+007 days)
    Half-Life from Model Lake : 4.628E+009  hours   (1.928E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00122         0.597        1000       
   Water     8.09            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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