ChemSpider 2D Image | 1-(2-Methylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C21H26N2

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

  • Molecular FormulaC21H26N2
  • Average mass306.444 Da
  • Monoisotopic mass306.209595 Da
  • ChemSpider ID1152117

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-Methylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(2-Methylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(2-Méthylbenzyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-methylphenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(2-methylbenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-[(2-METHYLPHENYL)METHYL]-4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZINE

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

MLS000532772 [DBID]
SMR000140210 [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: 453.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 204.7±13.2 °C
Index of Refraction: 1.605
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 5.43
ACD/KOC (pH 5.5): 36.70
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 181.29
ACD/KOC (pH 7.4): 1226.09
Polar Surface Area: 6 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 289.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  21.95
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -8.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3739
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9595  (months      )
   Biowin4 (Primary Survey Model) :   2.7660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9345
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.6792 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.2792 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   30.003 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.140 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): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.794E+005
      Log Koc:  5.892 

 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 = 2.652 (BCF = 448.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+007  hours   (7.695E+005 days)
    Half-Life from Model Lake : 2.015E+008  hours   (8.394E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000313        0.801        1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.59            1.3e+004     0          
     Persistence Time: 3e+003 hr

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