ChemSpider 2D Image | 1-(4-Butoxybenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C24H32N2O

1-(4-Butoxybenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID4657416

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Butoxybenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(4-Butoxybenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(4-Butoxybenzyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-butoxyphenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(4-butoxybenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-[(4-BUTOXYPHENYL)METHYL]-4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZINE
1-[(4-BUTOXYPHENYL)METHYL]-4-[(E)-3-PHENYLPROP-2-ENYL]PIPERAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 138.9±27.3 °C
Index of Refraction: 1.580
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 29.67
ACD/KOC (pH 5.5): 116.47
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1107.01
ACD/KOC (pH 7.4): 4345.08
Polar Surface Area: 16 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 346.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-007 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):  1.362
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5319
   Biowin2 (Non-Linear Model)     :   0.3269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1462  (months      )
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7041
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.8852 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 296.4852 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.658 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.975 Min (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 =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.105E+006
      Log Koc:  6.323 

 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 = 3.428 (BCF = 2676)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+008  hours   (6.692E+006 days)
    Half-Life from Model Lake : 1.752E+009  hours   (7.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000124        0.728        1000       
   Water     4.66            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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