ChemSpider 2D Image | 2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide | C24H33N3O4

2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide

  • Molecular FormulaC24H33N3O4
  • Average mass427.536 Da
  • Monoisotopic mass427.247101 Da
  • ChemSpider ID17482183

More details:

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

2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide [ACD/IUPAC Name]
2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-{[1-(4-méthyl-1-pipérazinyl)cyclohexyl]méthyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl]- [ACD/Index Name]
2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)-N-((1-(4-methylpiperazin-1-yl)cyclohexyl)methyl)acetamide
2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-N-[1-(4-methyl-piperazin-1-yl)-cyclohexylmethyl]-acetamide
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide
919738-11-7 [RN]
AB01279827-01
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 643.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.1±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.42
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 6.77
    ACD/KOC (pH 7.4): 77.07
    Polar Surface Area: 71 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 361.2±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-011 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):  421
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3121e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0135
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7825
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 437.4019 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.606 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2532
      Log Koc:  3.403 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+013  hours   (1.722E+012 days)
    Half-Life from Model Lake : 4.507E+014  hours   (1.878E+013 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       9.68e-006       0.489        1000       
   Water     49.3            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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