ChemSpider 2D Image | [4-(2-Methyl-2-propanyl)phenyl]{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone | C24H30N2O

[4-(2-Methyl-2-propanyl)phenyl]{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone

  • Molecular FormulaC24H30N2O
  • Average mass362.508 Da
  • Monoisotopic mass362.235809 Da
  • ChemSpider ID1138282

  • Double-bond stereo - Double-bond stereo

More details:

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

[4-(2-Methyl-2-propanyl)phenyl]{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl]{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl]{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
(4-(TERT-BUTYL)PHENYL)(4-((E)-3-PHENYL-2-PROPENYL)PIPERAZINO)METHANONE
(4-tert-Butyl-phenyl)-[4-(3-phenyl-allyl)-piperazin-1-yl]-methanone
(4-tert-butylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
(4-tert-butylphenyl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone
[4-(tert-butyl)phenyl]{4-[(E)-3-phenyl-2-propenyl]piperazino}methanone
1-(4-tert-butylbenzoyl)-4-(3-phenyl-2-propen-1-yl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0028735.P001 [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: 524.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 215.9±22.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 281.96
    ACD/KOC (pH 5.5): 1288.87
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1211.31
    ACD/KOC (pH 7.4): 5537.05
    Polar Surface Area: 24 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 338.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.49E-008 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):  0.5062
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.1687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8989  (months      )
   Biowin4 (Primary Survey Model) :   3.0936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0410
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6214
 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):  1.27E-005 Pa (9.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  640 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1255 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 190.7256 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.701 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.768E+005
      Log Koc:  5.678 

 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 = 2.917 (BCF = 826.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+009  hours   (9.883E+007 days)
    Half-Life from Model Lake : 2.587E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       2.69e-005       1.04         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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