ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}acetamide | C30H35N3O3

2-(2-Isopropyl-5-methylphenoxy)-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}acetamide

  • Molecular FormulaC30H35N3O3
  • Average mass485.617 Da
  • Monoisotopic mass485.267853 Da
  • ChemSpider ID2220904

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}acetamide [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-N-{4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
2-(2-ISOPROPYL-5-METHYLPHENOXY)-N-{4-[4-(2-METHYLBENZOYL)PIPERAZIN-1-YL]PHENYL}ACETAMIDE
2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]-N-{4-[4-(2-METHYLBENZOYL)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: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 144.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3423.59
ACD/KOC (pH 5.5): 11627.25
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3594.72
ACD/KOC (pH 7.4): 12208.46
Polar Surface Area: 62 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 413.9±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-016  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  0.009268
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.695E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -13.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0273
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6844
 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):  1.24E-010 Pa (9.29E-013 mm Hg)
  Log Koa (Koawin est  ): 19.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+004 
       Octanol/air (Koa) model:  4.25E+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 = 201.4691 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 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    :  7.954E+005
      Log Koc:  5.901 

 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 = 3.790 (BCF = 6167)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+012  hours   (5.618E+010 days)
    Half-Life from Model Lake : 1.471E+013  hours   (6.128E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00165         1.27         1000       
   Water     1.53            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  37.9            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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