ChemSpider 2D Image | 2-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}-4H-chromen-4-one | C20H17ClN2O3

2-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}-4H-chromen-4-one

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID1772593

More details:






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

2-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}-4H-chromen-4-one [ACD/IUPAC Name]
2-{[4-(3-Chlorophényl)-1-pipérazinyl]carbonyl}-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-4H-chromen-4-one
2-{[4-(3-Chlorphenyl)-1-piperazinyl]carbonyl}-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[[4-(3-chlorophenyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-chromen-4-one
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]chromen-4-one
723317-78-0 [RN]
C20H17ClN2O3

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

ZINC03256307 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.2±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.69
ACD/KOC (pH 5.5): 958.14
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.71
ACD/KOC (pH 7.4): 958.36
Polar Surface Area: 50 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 267.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  17.74
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5332
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7879  (months      )
   Biowin4 (Primary Survey Model) :   3.1226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7398
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.1321 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2263
      Log Koc:  3.355 

 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 = 0.650 (BCF = 4.466)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.454E+011  hours   (3.523E+010 days)
    Half-Life from Model Lake : 9.223E+012  hours   (3.843E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       7.1e-007        1.37         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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