ChemSpider 2D Image | 6-Chloro-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one | C15H17ClN2O2

6-Chloro-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID580331

More details:

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

2H-1-Benzopyran-2-one, 6-chloro-4-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
6-Chlor-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Chloro-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
6-Chloro-4-[(4-méthyl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-chloro-4-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
6-chloro-4-((4-methylpiperazin-1-yl)methyl)-2H-chromen-2-one
6-Chloro-4-(4-methyl-piperazin-1-ylmethyl)-chromen-2-one
6-chloro-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
6-chloro-4-[(4-methylpiperazino)methyl]coumarin
6-chloro-4-[(4-methylpiperazinyl)methyl]chromen-2-one
More...

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

MLS000083758 [DBID]
SMR000048211 [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: 444.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.7±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.90
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 6.95
    ACD/KOC (pH 7.4): 95.25
    Polar Surface Area: 33 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 229.2±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-006 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):  2.984e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -8.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2604
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0096  (months      )
   Biowin4 (Primary Survey Model) :   2.9777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9842
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.00091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.0679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.7738 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.027 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.380830 E-17 cm3/molecule-sec
      Half-Life =     0.213 Days (at 7E11 mol/cm3)
      Half-Life =      5.111 Hrs
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2913
      Log Koc:  3.464 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+007  hours   (1.049E+006 days)
    Half-Life from Model Lake : 2.746E+008  hours   (1.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000558        0.79         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement