ChemSpider 2D Image | 6,8-Dichloro-3-[(4-ethyl-1-piperazinyl)carbonyl]-2H-chromen-2-one | C16H16Cl2N2O3

6,8-Dichloro-3-[(4-ethyl-1-piperazinyl)carbonyl]-2H-chromen-2-one

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID1055041

More details:

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

2H-1-Benzopyran-2-one, 6,8-dichloro-3-[(4-ethyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
6,8-Dichlor-3-[(4-ethyl-1-piperazinyl)carbonyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,8-Dichloro-3-[(4-ethyl-1-piperazinyl)carbonyl]-2H-chromen-2-one [ACD/IUPAC Name]
6,8-Dichloro-3-[(4-éthyl-1-pipérazinyl)carbonyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,8-Dichloro-3-[(4-ethylpiperazin-1-yl)carbonyl]-2H-chromen-2-one
6,8-dichloro-3-[(4-ethylpiperazinyl)carbonyl]chromen-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 15.52
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 42.69
ACD/KOC (pH 7.4): 448.55
Polar Surface Area: 50 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 252.4±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  239.9
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2205.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3927
   Biowin2 (Non-Linear Model)     :   0.1797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2374
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  370 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9534 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5322
      Log Koc:  3.726 

 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 = 0.545 (BCF = 3.505)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+012  hours   (6.791E+010 days)
    Half-Life from Model Lake : 1.778E+013  hours   (7.409E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.75e-007       1.69         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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