ChemSpider 2D Image | N-{[1-(4-Methyl-1-piperazinyl)cyclohexyl]methyl}-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide | C29H35N3O4

N-{[1-(4-Methyl-1-piperazinyl)cyclohexyl]methyl}-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC29H35N3O4
  • Average mass489.606 Da
  • Monoisotopic mass489.262756 Da
  • ChemSpider ID21358408

More details:

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

Acetamide, N-[[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl]-2-[(4-oxo-3-phenyl-4H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-{[1-(4-Methyl-1-piperazinyl)cyclohexyl]methyl}-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-{[1-(4-Methyl-1-piperazinyl)cyclohexyl]methyl}-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-{[1-(4-Méthyl-1-pipérazinyl)cyclohexyl]méthyl}-2-[(4-oxo-3-phényl-4H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
951926-50-4 [RN]
AKOS005576127
MCULE-9268855314
MolPort-005-922-701
N-((1-(4-methylpiperazin-1-yl)cyclohexyl)methyl)-2-((4-oxo-3-phenyl-4H-chromen-7-yl)oxy)acetamide
N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
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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: 703.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 379.3±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 137.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.85
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 27.17
    ACD/KOC (pH 7.4): 208.44
    Polar Surface Area: 71 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 405.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-012 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):  0.6871
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -19.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5289
   Biowin2 (Non-Linear Model)     :   0.1710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9781
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 22.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  1.4E+010 
   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 = 427.9644 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.995 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  1.088E+005
      Log Koc:  5.036 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.403E+017  hours   (3.085E+016 days)
    Half-Life from Model Lake : 8.076E+018  hours   (3.365E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       4.15e-009       0.488        1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

    Click to predict properties on the Chemicalize site


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