ChemSpider 2D Image | (2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(4-nitrophenyl)-1-piperazinyl]-2-propen-1-one | C23H27N3O3

(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(4-nitrophenyl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC23H27N3O3
  • Average mass393.479 Da
  • Monoisotopic mass393.205231 Da
  • ChemSpider ID4669513

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(4-nitrophenyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(4-nitrophenyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(2-Méthyl-2-propanyl)phényl]-1-[4-(4-nitrophényl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1,1-dimethylethyl)phenyl]-1-[4-(4-nitrophenyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
(2E)-3-[4-(tert-butyl)phenyl]-1-[4-(4-nitrophenyl)piperazinyl]prop-2-en-1-one
(E)-3-(4-tert-butylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
1-[3-(4-tert-butylphenyl)acryloyl]-4-(4-nitrophenyl)piperazine
1-[3-(4-tert-butylphenyl)acryloyl]-4-{4-nitrophenyl}piperazine
3-(4-tert-Butyl-phenyl)-1-[4-(4-nitro-phenyl)-piperazin-1-yl]-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12118985 [DBID]
ZINC04459615 [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: 604.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.6±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1758.81
    ACD/KOC (pH 5.5): 7320.17
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1758.85
    ACD/KOC (pH 7.4): 7320.36
    Polar Surface Area: 69 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 331.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-009 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):  0.08224
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.463E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0761
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3784
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9842
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  5.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3853 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.0453 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.410 Hrs (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 =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.623E+005
      Log Koc:  5.210 

 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 = 3.106 (BCF = 1277)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+011  hours   (5.48E+009 days)
    Half-Life from Model Lake : 1.435E+012  hours   (5.979E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       2.33e-006       2.61         1000       
   Water     3               4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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