ChemSpider 2D Image | 4-[(4-Ethyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one | C19H24N2O2

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

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID579778

More details:

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

4-[(4-Ethyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-on [German] [ACD/IUPAC Name]
4-[(4-Ethyl-1-piperazinyl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one [ACD/IUPAC Name]
4-[(4-Éthyl-1-pipérazinyl)méthyl]-7,8-dihydrocyclopenta[g]chromén-2(6H)-one [French] [ACD/IUPAC Name]
Indeno[5,6-b]pyran-2(6H)-one, 4-[(4-ethyl-1-piperazinyl)methyl]-7,8-dihydro- [ACD/Index Name]
4-((4-ethylpiperazin-1-yl)methyl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-[(4-ethylpiperazin-1-yl)methyl]-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-[(4-ethylpiperazinyl)methyl]-6,7,8-trihydrocyclopenta[2,1-g]chromen-2-one
8-(4-Ethyl-piperazin-1-ylmethyl)-2,3-dihydro-1H-5-oxa-cyclopenta[b]naphthalen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083478 [DBID]
SMR000047595 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.17
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 16.80
    ACD/KOC (pH 7.4): 161.77
    Polar Surface Area: 33 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 264.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.87E-007 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):  416.9
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  947.19 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 :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4718
   Biowin2 (Non-Linear Model)     :   0.3453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9897  (months      )
   Biowin4 (Primary Survey Model) :   2.9129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2774
 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):  5.16E-005 Pa (3.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  2.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7891 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.449E+004
      Log Koc:  4.538 

 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 = 1.468 (BCF = 29.37)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.992E+008  hours   (2.913E+007 days)
    Half-Life from Model Lake : 7.628E+009  hours   (3.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.05e-005       0.717        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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