ChemSpider 2D Image | (2E)-N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(4-isopropylphenyl)acrylamide | C26H33N3O2

(2E)-N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(4-isopropylphenyl)acrylamide

  • Molecular FormulaC26H33N3O2
  • Average mass419.559 Da
  • Monoisotopic mass419.257263 Da
  • ChemSpider ID1164526

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[4-(4-Isobutyryl-1-pipérazinyl)phényl]-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-[4-(4-Isobutyrylpiperazin-1-yl)phenyl]-3-(4-isopropylphenyl)acrylamide
2-Propenamide, 3-[4-(1-methylethyl)phenyl]-N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-ISOPROPYLPHENYL)-N-{4-[4-(2-METHYLPROPANOYL)PIPERAZIN-1-YL]PHENYL}PROP-2-ENAMIDE
(2E)-N-{4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
672342-80-2 [RN]
N-[4-(4-Isobutyryl-piperazin-1-yl)-phenyl]-3-(4-isopropyl-phenyl)-acrylamide

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

ZINC01263782 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 653.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.7±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1391.92
    ACD/KOC (pH 5.5): 6103.98
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1462.51
    ACD/KOC (pH 7.4): 6413.50
    Polar Surface Area: 53 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 369.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 9.57E-011 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):  0.2299
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.700E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8175
   Biowin2 (Non-Linear Model)     :   0.6873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8339  (months      )
   Biowin4 (Primary Survey Model) :   3.2967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2694
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3306
 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):  1.28E-008 Pa (9.57E-011 mm Hg)
  Log Koa (Koawin est  ): 17.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  5.46E+004 
   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 = 270.3187 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 272.9787 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.489 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.211 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.094E+005
      Log Koc:  5.612 

 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 = 2.909 (BCF = 811.1)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+011  hours   (9.271E+009 days)
    Half-Life from Model Lake : 2.427E+012  hours   (1.011E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000366        0.916        1000       
   Water     7.26            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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