ChemSpider 2D Image | 4-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-6,7,8,9-tetrahydro-benzo[g]chromen-2-one | C24H25ClN2O2

4-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-6,7,8,9-tetrahydro-benzo[g]chromen-2-one

  • Molecular FormulaC24H25ClN2O2
  • Average mass408.921 Da
  • Monoisotopic mass408.160461 Da
  • ChemSpider ID1525547

More details:

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

2H-Naphtho[2,3-b]pyran-2-one, 4-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-6,7,8,9-tetrahydro- [ACD/Index Name]
4-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-6,7,8,9-tetrahydro-benzo[g]chromen-2-one
4-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one [ACD/IUPAC Name]
4-{[4-(3-Chlorophényl)-1-pipérazinyl]méthyl}-6,7,8,9-tétrahydro-2H-benzo[g]chromén-2-one [French] [ACD/IUPAC Name]
4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one
4-{[4-(3-Chlorphenyl)-1-piperazinyl]methyl}-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-on [German] [ACD/IUPAC Name]
4-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
4-[[4-(3-chlorophenyl)piperazino]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000559017 [DBID]
SMR000149333 [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: 595.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 1780.83
    ACD/KOC (pH 5.5): 5134.76
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6195.94
    ACD/KOC (pH 7.4): 17865.11
    Polar Surface Area: 33 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 320.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.4604
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0476 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 :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2434
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6083  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2123
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1278
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.7801 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.418 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.766E+005
      Log Koc:  5.442 

 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 = 3.606 (BCF = 4034)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.589E+008  hours   (1.912E+007 days)
    Half-Life from Model Lake : 5.006E+009  hours   (2.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00149         0.66         1000       
   Water     2.06            4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  33.7            3.89e+004    0          
     Persistence Time: 9.61e+003 hr

    Click to predict properties on the Chemicalize site


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