ChemSpider 2D Image | 1-(4-Isopropylbenzyl)-4-(3-phenylallyl)piperazine | C23H30N2

1-(4-Isopropylbenzyl)-4-(3-phenylallyl)piperazine

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID1151724

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Isopropylbenzyl)-4-(3-phenylallyl)piperazine
1-(4-Isopropylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
Piperazine, 1-[[4-(1-methylethyl)phenyl]methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(4-isopropylbenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-(4-Isopropyl-benzyl)-4-(3-phenyl-allyl)-piperazine
1-[(2E)-3-phenylprop-2-en-1-yl]-4-[4-(propan-2-yl)benzyl]piperazine
1-[(2E)-3-PHENYLPROP-2-EN-1-YL]-4-{[4-(PROPAN-2-YL)PHENYL]METHYL}PIPERAZINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 468.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 210.4±13.2 °C
Index of Refraction: 1.590
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 96.82
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 784.72
ACD/KOC (pH 7.4): 3444.00
Polar Surface Area: 6 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 323.4±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  2.508
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.319E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3605
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8975  (months      )
   Biowin4 (Primary Survey Model) :   2.7255  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3027
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8033
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.4467 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.0466 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.798 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.946 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): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+006
      Log Koc:  6.367 

 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 = 3.352 (BCF = 2249)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+007  hours   (4.557E+005 days)
    Half-Life from Model Lake : 1.193E+008  hours   (4.972E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000561        0.797        1000       
   Water     5.15            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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