ChemSpider 2D Image | 2-(4-Cyclohexylphenoxy)-N-[2-(4-isobutyryl-1-piperazinyl)phenyl]acetamide | C28H37N3O3

2-(4-Cyclohexylphenoxy)-N-[2-(4-isobutyryl-1-piperazinyl)phenyl]acetamide

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID2232346

More details:

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

2-(4-Cyclohexylphenoxy)-N-[2-(4-isobutyryl-1-piperazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenoxy)-N-[2-(4-isobutyryl-1-piperazinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Cyclohexylphénoxy)-N-[2-(4-isobutyryl-1-pipérazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-cyclohexylphenoxy)-N-[2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2-(4-cyclohexylphenoxy)-N-[2-(4-isobutyrylpiperazino)phenyl]acetamide
2-(4-CYCLOHEXYLPHENOXY)-N-{2-[4-(2-METHYLPROPANOYL)PIPERAZIN-1-YL]PHENYL}ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.5±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2007.33
ACD/KOC (pH 5.5): 7999.11
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2049.03
ACD/KOC (pH 7.4): 8165.26
Polar Surface Area: 62 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 400.1±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  0.0138
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.863E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -12.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.9176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6784  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4204
 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):  9.03E-010 Pa (6.77E-012 mm Hg)
  Log Koa (Koawin est  ): 18.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+003 
       Octanol/air (Koa) model:  5.13E+005 
   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 = 165.1203 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 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    :  7.271E+005
      Log Koc:  5.862 

 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 = 3.761 (BCF = 5761)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.746E+011  hours   (7.275E+009 days)
    Half-Life from Model Lake : 1.905E+012  hours   (7.937E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.00166         1.55         1000       
   Water     1.58            4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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