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Search term: MF = 'C_{21}H_{19}ClN_{2}O_{3}'
ChemSpider 2D Image | 2-[(4-Benzyl-1-piperazinyl)carbonyl]-6-chloro-4H-chromen-4-one | C21H19ClN2O3

2-[(4-Benzyl-1-piperazinyl)carbonyl]-6-chloro-4H-chromen-4-one

  • Molecular FormulaC21H19ClN2O3
  • Average mass382.840 Da
  • Monoisotopic mass382.108429 Da
  • ChemSpider ID4076115

More details:

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

2-[(4-Benzyl-1-piperazinyl)carbonyl]-6-chlor-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[(4-Benzyl-1-piperazinyl)carbonyl]-6-chloro-4H-chromen-4-one [ACD/IUPAC Name]
2-[(4-Benzyl-1-pipérazinyl)carbonyl]-6-chloro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 6-chloro-2-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
2-(4-benzylpiperazine-1-carbonyl)-6-chloro-4H-chromen-4-one
2-(4-benzylpiperazine-1-carbonyl)-6-chlorochromen-4-one
2-[(4-benzylpiperazin-1-yl)carbonyl]-6-chloro-4H-chromen-4-one
6-chloro-2-{[4-benzylpiperazinyl]carbonyl}chromen-4-one
874208-03-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 561.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 13.55
    ACD/KOC (pH 5.5): 149.85
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.35
    ACD/KOC (pH 7.4): 600.94
    Polar Surface Area: 50 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 281.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-011  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  33.52
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.048E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.4060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7789  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0292
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5290
 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):  8.52E-007 Pa (6.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  3.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.6884 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.839E+004
      Log Koc:  4.264 

 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 = 0.323 (BCF = 2.105)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+013  hours   (1.044E+012 days)
    Half-Life from Model Lake : 2.735E+014  hours   (1.139E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.6e-008        1.71         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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