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Search term: MF = 'C_{15}H_{14}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 6,8-Dichloro-2-[(4-methyl-1-piperazinyl)carbonyl]-4H-chromen-4-one | C15H14Cl2N2O3

6,8-Dichloro-2-[(4-methyl-1-piperazinyl)carbonyl]-4H-chromen-4-one

  • Molecular FormulaC15H14Cl2N2O3
  • Average mass341.189 Da
  • Monoisotopic mass340.038147 Da
  • ChemSpider ID4152002

More details:

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

4H-1-Benzopyran-4-one, 6,8-dichloro-2-[(4-methyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
6,8-Dichlor-2-[(4-methyl-1-piperazinyl)carbonyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
6,8-Dichloro-2-[(4-methyl-1-piperazinyl)carbonyl]-4H-chromen-4-one [ACD/IUPAC Name]
6,8-Dichloro-2-[(4-méthyl-1-pipérazinyl)carbonyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
6,8-dichloro-2-(4-methylpiperazine-1-carbonyl)-4H-chromen-4-one
6,8-dichloro-2-(4-methylpiperazine-1-carbonyl)chromen-4-one
6,8-dichloro-2-[(4-methylpiperazin-1-yl)carbonyl]-4H-chromen-4-one
6,8-dichloro-2-[(4-methylpiperazinyl)carbonyl]chromen-4-one
898502-22-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 519.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.92
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.46
    ACD/KOC (pH 7.4): 150.28
    Polar Surface Area: 50 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 234.9±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  263.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3133e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0267
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7587  (months      )
   Biowin4 (Primary Survey Model) :   3.0397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0419
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2653
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0179 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.315855 E-17 cm3/molecule-sec
      Half-Life =     3.628 Days (at 7E11 mol/cm3)
      Half-Life =     87.078 Hrs
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.7
      Log Koc:  2.020 

 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 = 0.584 (BCF = 3.835)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.193E+011  hours   (3.414E+010 days)
    Half-Life from Model Lake : 8.938E+012  hours   (3.724E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.91e-008       1.66         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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