ChemSpider 2D Image | N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(2-isopropyl-5-methylphenoxy)acetamide | C27H31N3O4

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

  • Molecular FormulaC27H31N3O4
  • Average mass461.553 Da
  • Monoisotopic mass461.231445 Da
  • ChemSpider ID1165967

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

Acetamide, N-[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-pipérazinyl]phényl}-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)piperazin-1-yl]phenyl}-2-(2-isopropyl-5-methylphenoxy)acetamide
671818-67-0 [RN]
AC1LRJGS
AGN-PC-0K4P7F
AKOS000468765
LFSGYUFGRUIFLV-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01268963 [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: 701.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.2±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 648.90
    ACD/KOC (pH 5.5): 3512.80
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.80
    ACD/KOC (pH 7.4): 3772.08
    Polar Surface Area: 75 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 380.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  0.2174
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -13.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9841
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2172
 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):  8.6E-010 Pa (6.45E-012 mm Hg)
  Log Koa (Koawin est  ): 17.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+003 
       Octanol/air (Koa) model:  1.78E+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 = 233.6123 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.608E+005
      Log Koc:  5.416 

 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 = 2.693 (BCF = 492.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+012  hours   (6.052E+010 days)
    Half-Life from Model Lake : 1.585E+013  hours   (6.602E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000368        1.1          1000       
   Water     3.74            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.57            3.89e+004    0          
     Persistence Time: 8.26e+003 hr

    Click to predict properties on the Chemicalize site


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