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Search term: MF = 'C_{31}H_{35}N_{3}O_{3}'
ChemSpider 2D Image | N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-2-(4-cyclohexylphenoxy)acetamide | C31H35N3O3

N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-2-(4-cyclohexylphenoxy)acetamide

  • Molecular FormulaC31H35N3O3
  • Average mass497.628 Da
  • Monoisotopic mass497.267853 Da
  • ChemSpider ID2740569

More details:

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

Acetamide, N-[2-(4-benzoyl-1-piperazinyl)phenyl]-2-(4-cyclohexylphenoxy)- [ACD/Index Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-2-(4-cyclohexylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-2-(4-cyclohexylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-pipérazinyl)phényl]-2-(4-cyclohexylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[2-(4-Benzoylpiperazin-1-yl)phenyl]-2-(4-cyclohexylphenoxy)acetamide
2-(4-cyclohexylphenoxy)-N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}acetamide
690216-19-4 [RN]
N-[2-(4-Benzoyl-piperazin-1-yl)-phenyl]-2-(4-cyclohexyl-phenoxy)-acetamide

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

ZINC04123087 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 731.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 396.1±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 146.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1736.12
    ACD/KOC (pH 5.5): 7205.55
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1775.73
    ACD/KOC (pH 7.4): 7369.97
    Polar Surface Area: 62 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 412.5±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.16E-013 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):  0.0046
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -13.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0403
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6253  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0807
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3544
 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):  2.88E-011 Pa (2.16E-013 mm Hg)
  Log Koa (Koawin est  ): 19.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  9.31E+006 
   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 = 164.3820 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.272E+006
      Log Koc:  6.356 

 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 = 3.995 (BCF = 9889)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+012  hours   (6.71E+010 days)
    Half-Life from Model Lake : 1.757E+013  hours   (7.32E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00384         1.56         1000       
   Water     1.26            4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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