ChemSpider 2D Image | 4-[(4-Benzyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one | C24H26N2O2

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

  • Molecular FormulaC24H26N2O2
  • Average mass374.475 Da
  • Monoisotopic mass374.199432 Da
  • ChemSpider ID1836621

More details:

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

4-[(4-Benzyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipérazinyl)méthyl]-7,8-dihydrocyclopenta[g]chromén-2(6H)-one [French] [ACD/IUPAC Name]
Indeno[5,6-b]pyran-2(6H)-one, 7,8-dihydro-4-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
4-((4-benzylpiperazin-1-yl)methyl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-[(4-benzylpiperazin-1-yl)methyl]-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-{[4-benzylpiperazinyl]methyl}-6,7,8-trihydrocyclopenta[2,1-g]chromen-2-one
565210-03-9 [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: 544.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.0±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 5.75
    ACD/KOC (pH 5.5): 41.11
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 165.99
    ACD/KOC (pH 7.4): 1186.21
    Polar Surface Area: 33 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 304.7±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  16.13
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.359 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 :   9.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5704
   Biowin2 (Non-Linear Model)     :   0.5691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8745  (months      )
   Biowin4 (Primary Survey Model) :   2.8282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1832
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4901
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4669 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.521E+005
      Log Koc:  5.876 

 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 = 2.405 (BCF = 253.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+010  hours   (5.234E+008 days)
    Half-Life from Model Lake :  1.37E+011  hours   (5.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       9.6e-005        0.707        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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